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

C18H23ClN6O2S — CID 7184209

IUPAC(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H23ClN6O2S/c1-11(16(26)22-17(27)21-12-7-3-2-4-8-12)28-18-24-23-15(25(18)20)13-9-5-6-10-14(13)19/h5-6,9-12H,2-4,7-8,20H2,1H3,(H2,21,22,26,27)/t11-/m1/s1
InChIKeyYQWARXTXWJXQKE-LLVKDONJSA-N
MW422.94 g/mol
LogP2.95
Rot. Bonds5

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

(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 7184209) has the molecular formula C18H23ClN6O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID7184209
Molecular FormulaC18H23ClN6O2S
Molecular Weight422.94 g/mol
Exact Mass422.13
IUPAC Name(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H23ClN6O2S/c1-11(16(26)22-17(27)21-12-7-3-2-4-8-12)28-18-24-23-15(25(18)20)13-9-5-6-10-14(13)19/h5-6,9-12H,2-4,7-8,20H2,1H3,(H2,21,22,26,27)/t11-/m1/s1
InChIKeyYQWARXTXWJXQKE-LLVKDONJSA-N
XLogP2.95
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide with MolForge

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Related Compounds

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 78457593
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 2648584
(2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7183735
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 9002816
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40609741
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7483673
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 27340007
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24501567
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
N-(benzylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014561

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide (CID 7184209) is (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide is C[C@@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is YQWARXTXWJXQKE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23ClN6O2S/c1-11(16(26)22-17(27)21-12-7-3-2-4-8-12)28-18-24-23-15(25(18)20)13-9-5-6-10-14(13)19/h5-6,9-12H,2-4,7-8,20H2,1H3,(H2,21,22,26,27)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide?
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 422.94 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 7184209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).