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

C17H24ClN5OS — CID 78622632

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C17H24ClN5OS/c1-3-4-5-7-12(2)20-15(24)11-25-17-22-21-16(23(17)19)13-8-6-9-14(18)10-13/h6,8-10,12H,3-5,7,11,19H2,1-2H3,(H,20,24)
InChIKeyDIRRFWGFZITBFX-UHFFFAOYSA-N
MW381.93 g/mol
LogP3.49
Rot. Bonds9

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

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide (PubChem CID 78622632) has the molecular formula C17H24ClN5OS and a molecular weight of 381.93 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
PubChem CID78622632
Molecular FormulaC17H24ClN5OS
Molecular Weight381.93 g/mol
Exact Mass381.14
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C17H24ClN5OS/c1-3-4-5-7-12(2)20-15(24)11-25-17-22-21-16(23(17)19)13-8-6-9-14(18)10-13/h6,8-10,12H,3-5,7,11,19H2,1-2H3,(H,20,24)
InChIKeyDIRRFWGFZITBFX-UHFFFAOYSA-N
XLogP3.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 53.49
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-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4821351
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575973
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 41169070
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-octan-2-yl]acetamide
CID 8644351
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 4819949
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2590734
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 2590988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide (CID 78622632) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?
The InChIKey is DIRRFWGFZITBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5OS/c1-3-4-5-7-12(2)20-15(24)11-25-17-22-21-16(23(17)19)13-8-6-9-14(18)10-13/h6,8-10,12H,3-5,7,11,19H2,1-2H3,(H,20,24).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide has a molecular weight of 381.93 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide is sourced from PubChem (CID 78622632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).