2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C15H17N5OS — CID 135622917

IUPAC2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(C)n1cnnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N5OS/c1-9(2)20-8-16-19-15(20)22-10(3)13-17-12-7-5-4-6-11(12)14(21)18-13/h4-10H,1-3H3,(H,17,18,21)/t10-/m1/s1
InChIKeyZBQHBHPEMZDUPF-SNVBAGLBSA-N
MW315.40 g/mol
LogP2.95
Rot. Bonds4

About 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135622917) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135622917
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(C)n1cnnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N5OS/c1-9(2)20-8-16-19-15(20)22-10(3)13-17-12-7-5-4-6-11(12)14(21)18-13/h4-10H,1-3H3,(H,17,18,21)/t10-/m1/s1
InChIKeyZBQHBHPEMZDUPF-SNVBAGLBSA-N
XLogP2.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[(1R)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135956492
2-[(1S)-1-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136865749
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135697587
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847826
2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135690304
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766724
2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135622917) is 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is CC(C)n1cnnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is ZBQHBHPEMZDUPF-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-9(2)20-8-16-19-15(20)22-10(3)13-17-12-7-5-4-6-11(12)14(21)18-13/h4-10H,1-3H3,(H,17,18,21)/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135622917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).