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

C25H19F3N6OS2 — CID 163203865

IUPAC2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCSc2nnnn2-c2ccccc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3N6OS2/c26-25(27,28)17-11-13-18(14-12-17)33-22(35)20-9-4-5-10-21(20)29-23(33)36-15-6-16-37-24-30-31-32-34(24)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyPFNAMCRHGRBMNH-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.65
Rot. Bonds8

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

2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 163203865) has the molecular formula C25H19F3N6OS2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID163203865
Molecular FormulaC25H19F3N6OS2
Molecular Weight540.60 g/mol
Exact Mass540.10
IUPAC Name2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCSc2nnnn2-c2ccccc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3N6OS2/c26-25(27,28)17-11-13-18(14-12-17)33-22(35)20-9-4-5-10-21(20)29-23(33)36-15-6-16-37-24-30-31-32-34(24)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyPFNAMCRHGRBMNH-UHFFFAOYSA-N
XLogP5.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
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-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]methyl]-1,2,3-benzotriazin-4-one
CID 2429522
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
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
3-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
CID 4061082
3-[[1-(4-Methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 8932998

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 163203865) is 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(SCCCSc2nnnn2-c2ccccc2)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is PFNAMCRHGRBMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6OS2/c26-25(27,28)17-11-13-18(14-12-17)33-22(35)20-9-4-5-10-21(20)29-23(33)36-15-6-16-37-24-30-31-32-34(24)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2.
What are the key properties of 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 540.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 163203865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).