(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

C27H28ClN5OS — CID 40614550

IUPAC(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C27H28ClN5OS/c1-17-13-14-21(15-23(17)28)29-16-24-31-32-27(33(24)22-11-6-5-7-12-22)35-20(4)26(34)30-25-18(2)9-8-10-19(25)3/h5-15,20,29H,16H2,1-4H3,(H,30,34)/t20-/m0/s1
InChIKeyLOUBMKQEIOZOHM-FQEVSTJZSA-N
MW506.08 g/mol
LogP6.58
Rot. Bonds8

About (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 40614550) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID40614550
Molecular FormulaC27H28ClN5OS
Molecular Weight506.08 g/mol
Exact Mass505.17
IUPAC Name(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C27H28ClN5OS/c1-17-13-14-21(15-23(17)28)29-16-24-31-32-27(33(24)22-11-6-5-7-12-22)35-20(4)26(34)30-25-18(2)9-8-10-19(25)3/h5-15,20,29H,16H2,1-4H3,(H,30,34)/t20-/m0/s1
InChIKeyLOUBMKQEIOZOHM-FQEVSTJZSA-N
XLogP6.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.08
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167631
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3140110
(2S)-N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1170257
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167408
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1207101
2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3145843
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40614354
(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanehydrazide
CID 56760771
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 40614348
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014707
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3167430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 40614550) is (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is Cc1ccc(NCc2nnc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is LOUBMKQEIOZOHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-17-13-14-21(15-23(17)28)29-16-24-31-32-27(33(24)22-11-6-5-7-12-22)35-20(4)26(34)30-25-18(2)9-8-10-19(25)3/h5-15,20,29H,16H2,1-4H3,(H,30,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 506.08 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 40614550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).