2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

C21H24ClN5OS — CID 3167408

IUPAC2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C21H24ClN5OS/c1-13-7-5-8-14(2)19(13)24-20(28)15(3)29-21-26-25-18(27(21)4)12-23-17-10-6-9-16(22)11-17/h5-11,15,23H,12H2,1-4H3,(H,24,28)
InChIKeyWNJQCOQZYGAYHF-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.82
Rot. Bonds7

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

2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 3167408) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID3167408
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C21H24ClN5OS/c1-13-7-5-8-14(2)19(13)24-20(28)15(3)29-21-26-25-18(27(21)4)12-23-17-10-6-9-16(22)11-17/h5-11,15,23H,12H2,1-4H3,(H,24,28)
InChIKeyWNJQCOQZYGAYHF-UHFFFAOYSA-N
XLogP4.82
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
(2S)-2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1206585
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 40614550
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167631
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1207101
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 864861
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3140110
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 3167408) is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(CNc2cccc(Cl)c2)n1C.
What is the InChIKey of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is WNJQCOQZYGAYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-13-7-5-8-14(2)19(13)24-20(28)15(3)29-21-26-25-18(27(21)4)12-23-17-10-6-9-16(22)11-17/h5-11,15,23H,12H2,1-4H3,(H,24,28).
What are the key properties of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 429.98 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 3167408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).