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

C14H18ClN5OS — CID 84601594

IUPAC2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1N
InChIInChI=1S/C14H18ClN5OS/c1-2-3-8-17-12(21)9-22-14-19-18-13(20(14)16)10-6-4-5-7-11(10)15/h4-7H,2-3,8-9,16H2,1H3,(H,17,21)
InChIKeyLAZRQDVBIFGEOM-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.32
Rot. Bonds7

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

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide (PubChem CID 84601594) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
PubChem CID84601594
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1N
InChIInChI=1S/C14H18ClN5OS/c1-2-3-8-17-12(21)9-22-14-19-18-13(20(14)16)10-6-4-5-7-11(10)15/h4-7H,2-3,8-9,16H2,1H3,(H,17,21)
InChIKeyLAZRQDVBIFGEOM-UHFFFAOYSA-N
XLogP2.32
TPSA85.83 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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8578135
ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7184095
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3996832
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27965834
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4666373
ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 2402008
N-(2-acetylphenyl)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7184055
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78812625
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591416

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide (CID 84601594) is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide is CCCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The InChIKey is LAZRQDVBIFGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-2-3-8-17-12(21)9-22-14-19-18-13(20(14)16)10-6-4-5-7-11(10)15/h4-7H,2-3,8-9,16H2,1H3,(H,17,21).
What are the key properties of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide has a molecular weight of 339.85 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide is sourced from PubChem (CID 84601594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).