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

C24H20N6OS — CID 1042363

IUPAC3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESCCc1ccc(-n2c(CSc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N6OS/c1-2-17-12-14-18(15-13-17)29-22(25-21-11-7-6-10-20(21)23(29)31)16-32-24-26-27-28-30(24)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3
InChIKeyQCTYYZCCDFUOBY-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.22
Rot. Bonds6

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

3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 1042363) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID1042363
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESCCc1ccc(-n2c(CSc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N6OS/c1-2-17-12-14-18(15-13-17)29-22(25-21-11-7-6-10-20(21)23(29)31)16-32-24-26-27-28-30(24)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3
InChIKeyQCTYYZCCDFUOBY-UHFFFAOYSA-N
XLogP4.22
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
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
4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)-3-methylbenzamide
CID 15956702
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
N-methyl-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135706230
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
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-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (CID 1042363) is 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is CCc1ccc(-n2c(CSc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is QCTYYZCCDFUOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-2-17-12-14-18(15-13-17)29-22(25-21-11-7-6-10-20(21)23(29)31)16-32-24-26-27-28-30(24)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 440.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 1042363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).