(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide

C19H25ClN4O2S — CID 11920195

IUPAC(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESCOc1ccc(Cl)cc1-c1nc(S[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)n[nH]1
InChIInChI=1S/C19H25ClN4O2S/c1-11-6-4-5-7-15(11)21-18(25)12(2)27-19-22-17(23-24-19)14-10-13(20)8-9-16(14)26-3/h8-12,15H,4-7H2,1-3H3,(H,21,25)(H,22,23,24)/t11-,12+,15-/m0/s1
InChIKeyCCXRTBPCKDVNFD-ZOWXZIJZSA-N
MW408.96 g/mol
LogP4.31
Rot. Bonds6

About (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide

(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11920195) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
PubChem CID11920195
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESCOc1ccc(Cl)cc1-c1nc(S[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)n[nH]1
InChIInChI=1S/C19H25ClN4O2S/c1-11-6-4-5-7-15(11)21-18(25)12(2)27-19-22-17(23-24-19)14-10-13(20)8-9-16(14)26-3/h8-12,15H,4-7H2,1-3H3,(H,21,25)(H,22,23,24)/t11-,12+,15-/m0/s1
InChIKeyCCXRTBPCKDVNFD-ZOWXZIJZSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7982286
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7896714
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 29203219
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361405
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 55503699
N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 47080636
1-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 42887090
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98605016
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11915151
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7816533
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2084912

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (CID 11920195) is (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is COc1ccc(Cl)cc1-c1nc(S[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)n[nH]1.
What is the InChIKey of (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is CCXRTBPCKDVNFD-ZOWXZIJZSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-11-6-4-5-7-15(11)21-18(25)12(2)27-19-22-17(23-24-19)14-10-13(20)8-9-16(14)26-3/h8-12,15H,4-7H2,1-3H3,(H,21,25)(H,22,23,24)/t11-,12+,15-/m0/s1.
What are the key properties of (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 408.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11920195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).