(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H24N4OS — CID 7908432

IUPAC(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-13(17(23)22(2)15-11-7-4-8-12-15)24-18-19-16(20-21-18)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyHEMKKGDQOVAQGY-ZDUSSCGKSA-N
MW344.48 g/mol
LogP3.74
Rot. Bonds5

About (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7908432) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7908432
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-13(17(23)22(2)15-11-7-4-8-12-15)24-18-19-16(20-21-18)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyHEMKKGDQOVAQGY-ZDUSSCGKSA-N
XLogP3.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145658
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738957
(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738934
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7896650
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738925
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 11907954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7908432) is (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HEMKKGDQOVAQGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13(17(23)22(2)15-11-7-4-8-12-15)24-18-19-16(20-21-18)14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 344.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7908432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).