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

C21H19N5OS — CID 135843446

IUPAC2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19N5OS/c1-13(18-22-17-10-6-5-9-16(17)20(27)23-18)28-21-24-19(14-11-12-14)26(25-21)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,22,23,27)
InChIKeySASQAOYDPROLBC-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.23
Rot. Bonds5

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

2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135843446) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135843446
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19N5OS/c1-13(18-22-17-10-6-5-9-16(17)20(27)23-18)28-21-24-19(14-11-12-14)26(25-21)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,22,23,27)
InChIKeySASQAOYDPROLBC-UHFFFAOYSA-N
XLogP4.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744588
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135816771
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
2-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135697587
2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135671512
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135570365
2-[(1R)-1-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135617406
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8635874

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135843446) is 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is CC(Sc1nc(C2CC2)n(-c2ccccc2)n1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is SASQAOYDPROLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13(18-22-17-10-6-5-9-16(17)20(27)23-18)28-21-24-19(14-11-12-14)26(25-21)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,22,23,27).
What are the key properties of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 389.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135843446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).