(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide

C18H23ClN4OS — CID 31209244

IUPAC(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H23ClN4OS/c1-13(17(24)22(2)15-8-4-3-5-9-15)25-18-21-20-12-23(18)16-10-6-7-14(19)11-16/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyTZDSEPSVBLLMAD-CYBMUJFWSA-N
MW378.93 g/mol
LogP4.19
Rot. Bonds5

About (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide

(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide (PubChem CID 31209244) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
PubChem CID31209244
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H23ClN4OS/c1-13(17(24)22(2)15-8-4-3-5-9-15)25-18-21-20-12-23(18)16-10-6-7-14(19)11-16/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t13-/m1/s1
InChIKeyTZDSEPSVBLLMAD-CYBMUJFWSA-N
XLogP4.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-N-ethyl-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902694
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)propan-1-one
CID 102556553
(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621505
(2R)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621507
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18129224
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836
N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 71898936
(2R)-N-cyclohexyl-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 52887765
4-(3-chlorophenyl)-3-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 25357022
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55524999

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide (CID 31209244) is (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide is C[C@@H](Sc1nncn1-c1cccc(Cl)c1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is TZDSEPSVBLLMAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-13(17(24)22(2)15-8-4-3-5-9-15)25-18-21-20-12-23(18)16-10-6-7-14(19)11-16/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 378.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 31209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).