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

C16H11ClN6OS — CID 135413594

IUPAC2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C16H11ClN6OS/c17-10-5-7-11(8-6-10)23-16(20-21-22-23)25-9-14-18-13-4-2-1-3-12(13)15(24)19-14/h1-8H,9H2,(H,18,19,24)
InChIKeyPSJFPMHONFARRQ-UHFFFAOYSA-N
MW370.83 g/mol
LogP2.84
Rot. Bonds4

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

2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135413594) has the molecular formula C16H11ClN6OS and a molecular weight of 370.83 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135413594
Molecular FormulaC16H11ClN6OS
Molecular Weight370.83 g/mol
Exact Mass370.04
IUPAC Name2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C16H11ClN6OS/c17-10-5-7-11(8-6-10)23-16(20-21-22-23)25-9-14-18-13-4-2-1-3-12(13)15(24)19-14/h1-8H,9H2,(H,18,19,24)
InChIKeyPSJFPMHONFARRQ-UHFFFAOYSA-N
XLogP2.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
3-chloro-4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)benzamide
CID 15956048
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-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135527333
4-{5-[(4-Chlorophenyl)methylthio]-1,2,3,4-tetraazolyl}benzamide
CID 759628
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
3-(2-Chlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1075608
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2610196
2-{[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1132116
N-(4-chlorophenyl)-2-((4-oxo-3,4-dihydroquinazolin-2-yl)thio)acetamide
CID 135422840

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135413594) is 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnnn2-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is PSJFPMHONFARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6OS/c17-10-5-7-11(8-6-10)23-16(20-21-22-23)25-9-14-18-13-4-2-1-3-12(13)15(24)19-14/h1-8H,9H2,(H,18,19,24).
What are the key properties of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 370.83 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135413594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).