2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C18H15ClN6OS — CID 135744526

IUPAC2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15ClN6OS/c1-10(15-21-14-5-3-2-4-13(14)17(26)22-15)27-18-24-23-16(25(18)20)11-6-8-12(19)9-7-11/h2-10H,20H2,1H3,(H,21,22,26)/t10-/m1/s1
InChIKeyYMZJSVFKIBLGKH-SNVBAGLBSA-N
MW398.88 g/mol
LogP3.40
Rot. Bonds4

About 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135744526) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135744526
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H15ClN6OS/c1-10(15-21-14-5-3-2-4-13(14)17(26)22-15)27-18-24-23-16(25(18)20)11-6-8-12(19)9-7-11/h2-10H,20H2,1H3,(H,21,22,26)/t10-/m1/s1
InChIKeyYMZJSVFKIBLGKH-SNVBAGLBSA-N
XLogP3.40
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135744526) is 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is YMZJSVFKIBLGKH-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-10(15-21-14-5-3-2-4-13(14)17(26)22-15)27-18-24-23-16(25(18)20)11-6-8-12(19)9-7-11/h2-10H,20H2,1H3,(H,21,22,26)/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 398.88 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135744526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).