(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide

C18H17ClFN5OS — CID 7955087

IUPAC(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1N
InChIInChI=1S/C18H17ClFN5OS/c1-10-5-3-4-6-13(10)16-23-24-18(25(16)21)27-11(2)17(26)22-15-8-7-12(20)9-14(15)19/h3-9,11H,21H2,1-2H3,(H,22,26)/t11-/m0/s1
InChIKeyYJHVWFWPRKCACZ-NSHDSACASA-N
MW405.89 g/mol
LogP3.88
Rot. Bonds5

About (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide

(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 7955087) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID7955087
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1N
InChIInChI=1S/C18H17ClFN5OS/c1-10-5-3-4-6-13(10)16-23-24-18(25(16)21)27-11(2)17(26)22-15-8-7-12(20)9-14(15)19/h3-9,11H,21H2,1-2H3,(H,22,26)/t11-/m0/s1
InChIKeyYJHVWFWPRKCACZ-NSHDSACASA-N
XLogP3.88
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7955116
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939161
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7955054
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55419114
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7955123
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7955121
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41153880
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 7955087) is (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is Cc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1N.
What is the InChIKey of (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is YJHVWFWPRKCACZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-10-5-3-4-6-13(10)16-23-24-18(25(16)21)27-11(2)17(26)22-15-8-7-12(20)9-14(15)19/h3-9,11H,21H2,1-2H3,(H,22,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 405.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 7955087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).