1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole

C112H193N37O6S3 — CID 157486692

IUPAC1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncncn1.c1nn[nH]n1.c1nnc2[nH]cnc2n1.c1nnco1.c1nncs1
InChIInChI=1S/C8H7N.C7H6O2.C5H5N.C4H3N5.3C4H4N2.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.C3H3NS.C2H3N3.C2H2N2O.C2H2N2S.20C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-5-3-4(6-1)9-8-2-7-3;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;2*1-3-4-2-5-1;20*1-2;1-2-4-5-3-1/h1-6,9H;1-4H,5H2;1-5H;1-2H,(H,5,6,7,8,9);3*1-4H;2*1-4H;2*1-3H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);2*1-2H;20*1-2H3;1H,(H,2,3,4,5)
InChIKeyBWUJAOKSRKKOHZ-UHFFFAOYSA-N
MW2250.23 g/mol
LogP32.06
Rot. Bonds

About 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole

1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole (PubChem CID 157486692) has the molecular formula C112H193N37O6S3 and a molecular weight of 2250.23 g/mol. Its IUPAC name is 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Name1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
PubChem CID157486692
Molecular FormulaC112H193N37O6S3
Molecular Weight2250.23 g/mol
Exact Mass2248.51
IUPAC Name1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncncn1.c1nn[nH]n1.c1nnc2[nH]cnc2n1.c1nnco1.c1nncs1
InChIInChI=1S/C8H7N.C7H6O2.C5H5N.C4H3N5.3C4H4N2.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.C3H3NS.C2H3N3.C2H2N2O.C2H2N2S.20C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-5-3-4(6-1)9-8-2-7-3;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;2*1-3-4-2-5-1;20*1-2;1-2-4-5-3-1/h1-6,9H;1-4H,5H2;1-5H;1-2H,(H,5,6,7,8,9);3*1-4H;2*1-4H;2*1-3H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);2*1-2H;20*1-2H3;1H,(H,2,3,4,5)
InChIKeyBWUJAOKSRKKOHZ-UHFFFAOYSA-N
XLogP32.06
TPSA565.35 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002250.23
LogP ≤ 532.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Analyze 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
The IUPAC name of 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole (CID 157486692) is 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole.
What is the SMILES notation for 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
The canonical SMILES for 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncncn1.c1nn[nH]n1.c1nnc2[nH]cnc2n1.c1nnco1.c1nncs1.
What is the InChIKey of 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
The InChIKey is BWUJAOKSRKKOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C7H6O2.C5H5N.C4H3N5.3C4H4N2.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.C3H3NS.C2H3N3.C2H2N2O.C2H2N2S.20C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-5-3-4(6-1)9-8-2-7-3;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;2*1-3-4-2-5-1;20*1-2;1-2-4-5-3-1/h1-6,9H;1-4H,5H2;1-5H;1-2H,(H,5,6,7,8,9);3*1-4H;2*1-4H;2*1-3H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);2*1-2H;20*1-2H3;1H,(H,2,3,4,5).
What are the key properties of 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole has a molecular weight of 2250.23 g/mol, XLogP of 32.06, 0 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;ethane;furan;7H-imidazo[4,5-e][1,2,4]triazine;1H-imidazole;1H-indole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 157486692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).