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

C18H15N5OS — CID 135765253

IUPAC2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nncn1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15N5OS/c1-12(16-20-15-10-6-5-9-14(15)17(24)21-16)25-18-22-19-11-23(18)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,24)/t12-/m1/s1
InChIKeyKAKOFIUBKOYJTF-GFCCVEGCSA-N
MW349.42 g/mol
LogP3.36
Rot. Bonds4

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

2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135765253) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135765253
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nncn1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15N5OS/c1-12(16-20-15-10-6-5-9-14(15)17(24)21-16)25-18-22-19-11-23(18)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,24)/t12-/m1/s1
InChIKeyKAKOFIUBKOYJTF-GFCCVEGCSA-N
XLogP3.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136865749
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[(1R)-1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135956492
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-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
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
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[(1S)-1-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905067
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135765253) is 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@@H](Sc1nncn1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is KAKOFIUBKOYJTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-12(16-20-15-10-6-5-9-14(15)17(24)21-16)25-18-22-19-11-23(18)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,24)/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 349.42 g/mol, XLogP of 3.36, 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-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135765253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).