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

C22H16N6OS — CID 1067741

IUPAC3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H16N6OS/c29-21-18-13-7-8-14-19(18)23-20(27(21)16-9-3-1-4-10-16)15-30-22-24-25-26-28(22)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyBRVNFKRJKTZECL-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.65
Rot. Bonds5

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

3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 1067741) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID1067741
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H16N6OS/c29-21-18-13-7-8-14-19(18)23-20(27(21)16-9-3-1-4-10-16)15-30-22-24-25-26-28(22)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyBRVNFKRJKTZECL-UHFFFAOYSA-N
XLogP3.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
3-(4-Ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1042363
3-[[1-(3-Methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2084553
3-[[[1-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]methyl]-1,2,3-benzotriazin-4-one
CID 2429522
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinazolin-4-one
CID 135464073
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135527333
2-[(1-Phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1353956
2-({[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}methyl)quinazolin-4(1H)-one
CID 135413594
3-(2-Chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1075608
1-benzoyl-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-2-azepanone
CID 2998970
3-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
CID 4061082

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (CID 1067741) is 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is BRVNFKRJKTZECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c29-21-18-13-7-8-14-19(18)23-20(27(21)16-9-3-1-4-10-16)15-30-22-24-25-26-28(22)17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 412.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 1067741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).