3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C14H18ClN5OS — CID 122562738

IUPAC3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCNCc1nnc(SCCC(=O)NC)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5OS/c1-16-9-12-18-19-14(22-7-6-13(21)17-2)20(12)11-5-3-4-10(15)8-11/h3-5,8,16H,6-7,9H2,1-2H3,(H,17,21)
InChIKeyRMCKWYDIUFUQLJ-UHFFFAOYSA-N
MW339.85 g/mol
LogP1.87
Rot. Bonds7

About 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 122562738) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID122562738
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCNCc1nnc(SCCC(=O)NC)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5OS/c1-16-9-12-18-19-14(22-7-6-13(21)17-2)20(12)11-5-3-4-10(15)8-11/h3-5,8,16H,6-7,9H2,1-2H3,(H,17,21)
InChIKeyRMCKWYDIUFUQLJ-UHFFFAOYSA-N
XLogP1.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 1151923
N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17137121
5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 122562738) is 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is CNCc1nnc(SCCC(=O)NC)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is RMCKWYDIUFUQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-16-9-12-18-19-14(22-7-6-13(21)17-2)20(12)11-5-3-4-10(15)8-11/h3-5,8,16H,6-7,9H2,1-2H3,(H,17,21).
What are the key properties of 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 339.85 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 122562738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).