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

C18H18ClN5OS — CID 7955116

IUPAC(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1N
InChIInChI=1S/C18H18ClN5OS/c1-11-5-3-4-6-15(11)16-22-23-18(24(16)20)26-12(2)17(25)21-14-9-7-13(19)8-10-14/h3-10,12H,20H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyQRQJXQWFANXHNX-GFCCVEGCSA-N
MW387.90 g/mol
LogP3.74
Rot. Bonds5

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

(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide (PubChem CID 7955116) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
PubChem CID7955116
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1N
InChIInChI=1S/C18H18ClN5OS/c1-11-5-3-4-6-15(11)16-22-23-18(24(16)20)26-12(2)17(25)21-14-9-7-13(19)8-10-14/h3-10,12H,20H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyQRQJXQWFANXHNX-GFCCVEGCSA-N
XLogP3.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7955054
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7955123
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7955121
(2R)-N-(3-acetylphenyl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7955030
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 18289186
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7769905
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 41260184
(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7955087
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41208515
(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7269820
(2R)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2519910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide (CID 7955116) is (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide is Cc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1N.
What is the InChIKey of (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide?
The InChIKey is QRQJXQWFANXHNX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-11-5-3-4-6-15(11)16-22-23-18(24(16)20)26-12(2)17(25)21-14-9-7-13(19)8-10-14/h3-10,12H,20H2,1-2H3,(H,21,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide?
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide has a molecular weight of 387.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 7955116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).