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

C22H15ClN6OS — CID 1075608

IUPAC3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C22H15ClN6OS/c23-17-11-5-7-13-19(17)28-20(24-18-12-6-4-10-16(18)21(28)30)14-31-22-25-26-27-29(22)15-8-2-1-3-9-15/h1-13H,14H2
InChIKeyXLWUBAUHTLFUNR-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.31
Rot. Bonds5

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

3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 1075608) has the molecular formula C22H15ClN6OS and a molecular weight of 446.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID1075608
Molecular FormulaC22H15ClN6OS
Molecular Weight446.92 g/mol
Exact Mass446.07
IUPAC Name3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C22H15ClN6OS/c23-17-11-5-7-13-19(17)28-20(24-18-12-6-4-10-16(18)21(28)30)14-31-22-25-26-27-29(22)15-8-2-1-3-9-15/h1-13H,14H2
InChIKeyXLWUBAUHTLFUNR-UHFFFAOYSA-N
XLogP4.31
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.31
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
3-(4-Ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1042363
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
2-[(4-Amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one
CID 990970
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
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one
CID 25111802
2-[(E)-2-(3-chlorophenyl)ethenyl]-3-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one
CID 25111922
Cambridge id 6988060
CID 1070251
3-Phenyl-2-((3-((1-(2,3,4-trifluorophenyl)-1h-tetrazol-5-yl)thio)propyl)thio)quinazolin-4(3h)-one
CID 163203861
3-Phenyl-2-((3-((1-(4-(trifluoromethyl)phenyl)-1h-tetrazol-5-yl)thio)propyl)thio)quinazolin-4(3h)-one
CID 163203864
2-((3-((1-Phenyl-1h-tetrazol-5-yl)thio)propyl)thio)-3-(4-(trifluoromethyl)phenyl)quinazolin-4(3h)-one
CID 163203865

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (CID 1075608) is 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is XLWUBAUHTLFUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6OS/c23-17-11-5-7-13-19(17)28-20(24-18-12-6-4-10-16(18)21(28)30)14-31-22-25-26-27-29(22)15-8-2-1-3-9-15/h1-13H,14H2.
What are the key properties of 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 446.92 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 1075608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).