2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

C20H17N5OS — CID 135766712

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2ccccc12
InChIInChI=1S/C20H17N5OS/c26-19-15-8-4-5-9-16(15)21-17(22-19)12-27-20-23-18(13-10-11-13)25(24-20)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,22,26)
InChIKeyFUQOSWYQTRMWIJ-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.67
Rot. Bonds5

About 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135766712) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135766712
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2ccccc12
InChIInChI=1S/C20H17N5OS/c26-19-15-8-4-5-9-16(15)21-17(22-19)12-27-20-23-18(13-10-11-13)25(24-20)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,22,26)
InChIKeyFUQOSWYQTRMWIJ-UHFFFAOYSA-N
XLogP3.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135843446
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137153641
2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175701929
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135589948
2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136767610
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135697582
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2394833
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135766712) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2ccccc12.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is FUQOSWYQTRMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c26-19-15-8-4-5-9-16(15)21-17(22-19)12-27-20-23-18(13-10-11-13)25(24-20)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,22,26).
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 375.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135766712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).