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

C19H26ClN5OS — CID 11919628

IUPAC(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3cccc(Cl)c3)n2N)CCC[C@@H]1C
InChIInChI=1S/C19H26ClN5OS/c1-11-6-4-9-16(12(11)2)22-18(26)13(3)27-19-24-23-17(25(19)21)14-7-5-8-15(20)10-14/h5,7-8,10-13,16H,4,6,9,21H2,1-3H3,(H,22,26)/t11-,12+,13+,16-/m0/s1
InChIKeyGNNNLPBQTNICBS-VLXAULBPSA-N
MW407.97 g/mol
LogP3.73
Rot. Bonds5

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

(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11919628) has the molecular formula C19H26ClN5OS and a molecular weight of 407.97 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11919628
Molecular FormulaC19H26ClN5OS
Molecular Weight407.97 g/mol
Exact Mass407.15
IUPAC Name(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3cccc(Cl)c3)n2N)CCC[C@@H]1C
InChIInChI=1S/C19H26ClN5OS/c1-11-6-4-9-16(12(11)2)22-18(26)13(3)27-19-24-23-17(25(19)21)14-7-5-8-15(20)10-14/h5,7-8,10-13,16H,4,6,9,21H2,1-3H3,(H,22,26)/t11-,12+,13+,16-/m0/s1
InChIKeyGNNNLPBQTNICBS-VLXAULBPSA-N
XLogP3.73
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7961920
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7483673
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11941064
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40609741
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924755
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924754
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7483681
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78763149
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11918352

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11919628) is (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide is C[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2nnc(-c3cccc(Cl)c3)n2N)CCC[C@@H]1C.
What is the InChIKey of (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is GNNNLPBQTNICBS-VLXAULBPSA-N. The full InChI is InChI=1S/C19H26ClN5OS/c1-11-6-4-9-16(12(11)2)22-18(26)13(3)27-19-24-23-17(25(19)21)14-7-5-8-15(20)10-14/h5,7-8,10-13,16H,4,6,9,21H2,1-3H3,(H,22,26)/t11-,12+,13+,16-/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 407.97 g/mol, XLogP of 3.73, 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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11919628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).