(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

C22H23ClN4OS — CID 41132971

IUPAC(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESCc1ccc(C)c(-n2c(S[C@@H](C)C(=O)NC3CC3)nnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H23ClN4OS/c1-13-7-8-14(2)19(11-13)27-20(16-5-4-6-17(23)12-16)25-26-22(27)29-15(3)21(28)24-18-9-10-18/h4-8,11-12,15,18H,9-10H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyREOOFXPGQGYMNW-HNNXBMFYSA-N
MW426.97 g/mol
LogP4.96
Rot. Bonds6

About (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 41132971) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID41132971
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESCc1ccc(C)c(-n2c(S[C@@H](C)C(=O)NC3CC3)nnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C22H23ClN4OS/c1-13-7-8-14(2)19(11-13)27-20(16-5-4-6-17(23)12-16)25-26-22(27)29-15(3)21(28)24-18-9-10-18/h4-8,11-12,15,18H,9-10H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyREOOFXPGQGYMNW-HNNXBMFYSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7483673
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40609741
2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)propanamide
CID 24557800
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
CID 45450119
(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 2392843
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7961920
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46658577
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40799770
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
(2R)-N-cyclopropyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7373837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (CID 41132971) is (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)NC3CC3)nnc2-c2cccc(Cl)c2)c1.
What is the InChIKey of (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is REOOFXPGQGYMNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-13-7-8-14(2)19(11-13)27-20(16-5-4-6-17(23)12-16)25-26-22(27)29-15(3)21(28)24-18-9-10-18/h4-8,11-12,15,18H,9-10H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
(2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 426.97 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 41132971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).