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

C19H19Cl2N5OS — CID 3167410

IUPAC2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2N5OS/c1-12(18(27)23-16-8-4-6-14(21)10-16)28-19-25-24-17(26(19)2)11-22-15-7-3-5-13(20)9-15/h3-10,12,22H,11H2,1-2H3,(H,23,27)
InChIKeyCZZNKDMGVWFWBW-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.85
Rot. Bonds7

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

2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 3167410) has the molecular formula C19H19Cl2N5OS and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID3167410
Molecular FormulaC19H19Cl2N5OS
Molecular Weight436.37 g/mol
Exact Mass435.07
IUPAC Name2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2N5OS/c1-12(18(27)23-16-8-4-6-14(21)10-16)28-19-25-24-17(26(19)2)11-22-15-7-3-5-13(20)9-15/h3-10,12,22H,11H2,1-2H3,(H,23,27)
InChIKeyCZZNKDMGVWFWBW-UHFFFAOYSA-N
XLogP4.85
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.85
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-(2,6-dimethylphenyl)propanamide
CID 3167408
(2S)-2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1206585
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1207101
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453
(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352391
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
(2R)-N-(3-chlorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7363006
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
(2R)-N-(3-chlorophenyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40794975

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (CID 3167410) is 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is CC(Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is CZZNKDMGVWFWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5OS/c1-12(18(27)23-16-8-4-6-14(21)10-16)28-19-25-24-17(26(19)2)11-22-15-7-3-5-13(20)9-15/h3-10,12,22H,11H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 436.37 g/mol, XLogP of 4.85, 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-(3-chlorophenyl)propanamide is sourced from PubChem (CID 3167410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).