2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one

C16H12N6OS — CID 135433297

IUPAC2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H12N6OS/c23-15-12-8-4-5-9-13(12)17-14(18-15)10-24-16-19-20-21-22(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,23)
InChIKeyANNKCEHOMQLBDJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.19
Rot. Bonds4

About 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135433297) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135433297
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H12N6OS/c23-15-12-8-4-5-9-13(12)17-14(18-15)10-24-16-19-20-21-22(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,23)
InChIKeyANNKCEHOMQLBDJ-UHFFFAOYSA-N
XLogP2.19
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135433297) is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnnn2-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is ANNKCEHOMQLBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-15-12-8-4-5-9-13(12)17-14(18-15)10-24-16-19-20-21-22(16)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,23).
What are the key properties of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 336.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135433297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).