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

C15H19ClN4OS — CID 99824894

IUPAC4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCSc1nnc(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C15H19ClN4OS/c1-19(2)13(21)8-5-9-22-15-18-17-14(20(15)3)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyKGEUBRNXJAJFPP-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.10
Rot. Bonds6

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

4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide (PubChem CID 99824894) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
PubChem CID99824894
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCSc1nnc(-c2cccc(Cl)c2)n1C
InChIInChI=1S/C15H19ClN4OS/c1-19(2)13(21)8-5-9-22-15-18-17-14(20(15)3)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyKGEUBRNXJAJFPP-UHFFFAOYSA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17379544
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2030652
dimethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19728421
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17380677
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
N,N-dimethyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518620
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
3-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropan-1-amine
CID 134093729
2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6517417
diethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728371
dimethyl 2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19728420

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide (CID 99824894) is 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCSc1nnc(-c2cccc(Cl)c2)n1C.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
The InChIKey is KGEUBRNXJAJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-19(2)13(21)8-5-9-22-15-18-17-14(20(15)3)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide has a molecular weight of 338.86 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 99824894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).