4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one

C21H19ClN4O3S — CID 26368369

IUPAC4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one
SMILESC[C@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C)N1C(=O)COc2ccccc21
InChIInChI=1S/C21H19ClN4O3S/c1-13(26-16-5-3-4-6-18(16)29-11-19(26)28)20-23-24-21(25(20)2)30-12-17(27)14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyCLRPZTSERMTHGS-CYBMUJFWSA-N
MW442.93 g/mol
LogP3.93
Rot. Bonds6

About 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one

4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 26368369) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID26368369
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one
SMILESC[C@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C)N1C(=O)COc2ccccc21
InChIInChI=1S/C21H19ClN4O3S/c1-13(26-16-5-3-4-6-18(16)29-11-19(26)28)20-23-24-21(25(20)2)30-12-17(27)14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyCLRPZTSERMTHGS-CYBMUJFWSA-N
XLogP3.93
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368270
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368309
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368428
N-(2-bromophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368318
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368288
N-(4-cyanophenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368283
N-(2-ethoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92894505
N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50813319
2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 26368345
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98166239
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98166238
2-[[4-ethyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 26368338

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one (CID 26368369) is 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one is C[C@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C)N1C(=O)COc2ccccc21.
What is the InChIKey of 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is CLRPZTSERMTHGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-13(26-16-5-3-4-6-18(16)29-11-19(26)28)20-23-24-21(25(20)2)30-12-17(27)14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one?
4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 442.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 26368369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).