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

C23H15F3N6OS — CID 1353956

IUPAC2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N6OS/c24-23(25,26)15-7-6-10-17(13-15)31-20(27-19-12-5-4-11-18(19)21(31)33)14-34-22-28-29-30-32(22)16-8-2-1-3-9-16/h1-13H,14H2
InChIKeyOEOYOYRPLDFGJS-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.67
Rot. Bonds5

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

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 1353956) has the molecular formula C23H15F3N6OS and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID1353956
Molecular FormulaC23H15F3N6OS
Molecular Weight480.48 g/mol
Exact Mass480.10
IUPAC Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N6OS/c24-23(25,26)15-7-6-10-17(13-15)31-20(27-19-12-5-4-11-18(19)21(31)33)14-34-22-28-29-30-32(22)16-8-2-1-3-9-16/h1-13H,14H2
InChIKeyOEOYOYRPLDFGJS-UHFFFAOYSA-N
XLogP4.67
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.67
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
3-[[1-(3-Methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2084553
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
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
4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1243440
3-((5-((2-Fluorobenzyl)thio)-4-phenyl-4h-1,2,4-triazol-3-yl)methyl)quinazolin-4(3h)-one
CID 129734252
3-((4-Phenyl-5-((4-(trifluoromethyl)benzyl)thio)-4h-1,2,4-triazol-3-yl)methyl)quinazolin-4(3h)-one
CID 129734397
2-[[2-[1-(1-Naphthyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 5275081
2-((3-((1-Ethyl-1h-tetrazol-5-yl)thio)propyl)thio)-3-(4-(trifluoromethyl)phenyl)quinazolin-4(3h)-one
CID 163203844

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 1353956) is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is OEOYOYRPLDFGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6OS/c24-23(25,26)15-7-6-10-17(13-15)31-20(27-19-12-5-4-11-18(19)21(31)33)14-34-22-28-29-30-32(22)16-8-2-1-3-9-16/h1-13H,14H2.
What are the key properties of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 480.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 1353956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).