2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

C18H17Cl2N5OS — CID 41169070

IUPAC2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2N5OS/c1-11(13-3-2-4-15(20)9-13)22-16(26)10-27-18-24-23-17(25(18)21)12-5-7-14(19)8-6-12/h2-9,11H,10,21H2,1H3,(H,22,26)/t11-/m1/s1
InChIKeyAFDWEDUTFSYIPW-LLVKDONJSA-N
MW422.34 g/mol
LogP3.94
Rot. Bonds6

About 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (PubChem CID 41169070) has the molecular formula C18H17Cl2N5OS and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
PubChem CID41169070
Molecular FormulaC18H17Cl2N5OS
Molecular Weight422.34 g/mol
Exact Mass421.05
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2N5OS/c1-11(13-3-2-4-15(20)9-13)22-16(26)10-27-18-24-23-17(25(18)21)12-5-7-14(19)8-6-12/h2-9,11H,10,21H2,1H3,(H,22,26)/t11-/m1/s1
InChIKeyAFDWEDUTFSYIPW-LLVKDONJSA-N
XLogP3.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2617110
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7876566
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239936
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2525020
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2525024
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2410465
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7863483
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416723
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 78622632
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (CID 41169070) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide is C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N)c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is AFDWEDUTFSYIPW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17Cl2N5OS/c1-11(13-3-2-4-15(20)9-13)22-16(26)10-27-18-24-23-17(25(18)21)12-5-7-14(19)8-6-12/h2-9,11H,10,21H2,1H3,(H,22,26)/t11-/m1/s1.
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide has a molecular weight of 422.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 41169070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).