ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole

C85H149N23O2S3 — CID 158544391

IUPACethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C8H7N.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.2C3H3NS.C2H3N3.15C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;15*1-2;1-2-4-5-3-1/h1-6,9H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);15*1-2H3;1H,(H,2,3,4,5)
InChIKeyHOXQAWQJUUZWIQ-UHFFFAOYSA-N
MW1621.49 g/mol
LogP26.90
Rot. Bonds

About ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole

ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole (PubChem CID 158544391) has the molecular formula C85H149N23O2S3 and a molecular weight of 1621.49 g/mol. Its IUPAC name is ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
PubChem CID158544391
Molecular FormulaC85H149N23O2S3
Molecular Weight1621.49 g/mol
Exact Mass1620.14
IUPAC Nameethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C8H7N.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.2C3H3NS.C2H3N3.15C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;15*1-2;1-2-4-5-3-1/h1-6,9H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);15*1-2H3;1H,(H,2,3,4,5)
InChIKeyHOXQAWQJUUZWIQ-UHFFFAOYSA-N
XLogP26.90
TPSA340.15 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.49
LogP ≤ 526.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole with MolForge

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Related Compounds

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CID 159939351
5-(furan-2-yl)-2-(1H-imidazol-2-yl)-1-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-pyridazin-3-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)-3H-1,2-thiazole
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CID 141434046
methane;bis(2-propan-2-ylcyclopenta-1,3-diene);2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-4H-imidazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;bis(4-propan-2-yl-2H-triazole)
CID 157055801
ethane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157084765
ethane;isoquinoline;bis(2-methylpropane);bis(5-methyl-2-propan-2-yl-1H-imidazole);4-methyl-2-propan-2-yl-1,3-oxazole;4-methyl-3-propan-2-yl-1,2-oxazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1,3-thiazole;4-methyl-3-propan-2-yl-1,2-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,2-diaza-3-azanidacyclopenta-1,4-diene;4-propan-2-yl-1,3-diaza-2-azanidacyclopenta-3,5-diene;4-propan-2-yl-2,3-diaza-1-azanidacyclopenta-2,4-diene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-yl-1,2,3-triaza-4-azanidacyclopenta-2,5-diene;5-propan-2-yl-1,2,4-triaza-3-azanidacyclopenta-1,4-diene;quinoline;pentakis(rubidium(1+))
CID 157097324
3-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;3-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-3H-pyrrole;bis(5-propan-2-yl-2H-tetrazole);2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
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5-methyl-2H-benzotriazole;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;3-methylimidazo[4,5-c]pyridin-4-amine;6-methyl-3H-imidazo[4,5-c]pyridine;6-methyl-1H-indazole;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;bis(5-methyl-1H-pyrazolo[5,4-c]pyridine);6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
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1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
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1H-benzimidazole;1-benzothiophene;furan;bis(1H-imidazole);1H-indole;isoquinoline;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene
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1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyrazolo[1,5-a]pyridine;bis(pyridine);pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
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tert-butylbenzene;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
CID 157121562

Frequently Asked Questions

What is the IUPAC name of ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
The IUPAC name of ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole (CID 158544391) is ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole.
What is the SMILES notation for ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
The canonical SMILES for ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.c1nc[nH]n1.c1nn[nH]n1.
What is the InChIKey of ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
The InChIKey is HOXQAWQJUUZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.2C3H3NS.C2H3N3.15C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;15*1-2;1-2-4-5-3-1/h1-6,9H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);15*1-2H3;1H,(H,2,3,4,5).
What are the key properties of ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole has a molecular weight of 1621.49 g/mol, XLogP of 26.90, 0 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole is sourced from PubChem (CID 158544391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).