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

C20H29N5OS — CID 11941064

IUPAC(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)n2N)cc1
InChIInChI=1S/C20H29N5OS/c1-12-8-10-16(11-9-12)18-23-24-20(25(18)21)27-15(4)19(26)22-17-7-5-6-13(2)14(17)3/h8-11,13-15,17H,5-7,21H2,1-4H3,(H,22,26)/t13-,14-,15+,17-/m0/s1
InChIKeyRRINHSVJEDVKTI-MPTYRVRUSA-N
MW387.55 g/mol
LogP3.39
Rot. Bonds5

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

(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11941064) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11941064
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)n2N)cc1
InChIInChI=1S/C20H29N5OS/c1-12-8-10-16(11-9-12)18-23-24-20(25(18)21)27-15(4)19(26)22-17-7-5-6-13(2)14(17)3/h8-11,13-15,17H,5-7,21H2,1-4H3,(H,22,26)/t13-,14-,15+,17-/m0/s1
InChIKeyRRINHSVJEDVKTI-MPTYRVRUSA-N
XLogP3.39
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
(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-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11919628
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
(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
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7961920
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 42974274

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11941064) is (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide is Cc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is RRINHSVJEDVKTI-MPTYRVRUSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-12-8-10-16(11-9-12)18-23-24-20(25(18)21)27-15(4)19(26)22-17-7-5-6-13(2)14(17)3/h8-11,13-15,17H,5-7,21H2,1-4H3,(H,22,26)/t13-,14-,15+,17-/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 387.55 g/mol, XLogP of 3.39, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11941064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).