benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

C51H54N16O2S3 — CID 159643355

IUPACbenzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nncs1
InChIInChI=1S/C10H8.C6H6.C5H5N.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.C3H3NS.2C2H3N3.C2H2N2S/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1/h1-8H;1-6H;1-5H;1-5H;2*1-4H;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);1-2H
InChIKeyMQQIXIDUSMNFCM-UHFFFAOYSA-N
MW1019.30 g/mol
LogP12.44
Rot. Bonds

About benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 159643355) has the molecular formula C51H54N16O2S3 and a molecular weight of 1019.30 g/mol. Its IUPAC name is benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Namebenzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
PubChem CID159643355
Molecular FormulaC51H54N16O2S3
Molecular Weight1019.30 g/mol
Exact Mass1018.38
IUPAC Namebenzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nncs1
InChIInChI=1S/C10H8.C6H6.C5H5N.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.C3H3NS.2C2H3N3.C2H2N2S/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1/h1-8H;1-6H;1-5H;1-5H;2*1-4H;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);1-2H
InChIKeyMQQIXIDUSMNFCM-UHFFFAOYSA-N
XLogP12.44
TPSA247.02 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.30
LogP ≤ 512.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 159643355) is benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is c1c[nH]cn1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nncs1.
What is the InChIKey of benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The InChIKey is MQQIXIDUSMNFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C6H6.C5H5N.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.C3H3NS.2C2H3N3.C2H2N2S/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1/h1-8H;1-6H;1-5H;1-5H;2*1-4H;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);1-2H.
What are the key properties of benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 1019.30 g/mol, XLogP of 12.44, 0 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;furan;1H-imidazole;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 159643355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).