N-(4-chlorobutyl)-2H-triazole-4-carboxamide

C7H11ClN4O — CID 106845435

IUPACN-(4-chlorobutyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCCCCl)c1cn[nH]n1
InChIInChI=1S/C7H11ClN4O/c8-3-1-2-4-9-7(13)6-5-10-12-11-6/h5H,1-4H2,(H,9,13)(H,10,11,12)
InChIKeyNAXZQBYXTMTABU-UHFFFAOYSA-N
MW202.64 g/mol
LogP0.55
Rot. Bonds5

About N-(4-chlorobutyl)-2H-triazole-4-carboxamide

N-(4-chlorobutyl)-2H-triazole-4-carboxamide (PubChem CID 106845435) has the molecular formula C7H11ClN4O and a molecular weight of 202.64 g/mol. Its IUPAC name is N-(4-chlorobutyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-2H-triazole-4-carboxamide
PubChem CID106845435
Molecular FormulaC7H11ClN4O
Molecular Weight202.64 g/mol
Exact Mass202.06
IUPAC NameN-(4-chlorobutyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCCCCl)c1cn[nH]n1
InChIInChI=1S/C7H11ClN4O/c8-3-1-2-4-9-7(13)6-5-10-12-11-6/h5H,1-4H2,(H,9,13)(H,10,11,12)
InChIKeyNAXZQBYXTMTABU-UHFFFAOYSA-N
XLogP0.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chlorobutyl)-2H-triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-formamidopropyl)-2H-triazole-4-carboxamide
CID 110475421
N-propyl-2H-triazole-4-carboxamide
CID 54219715
methyl 6-(2H-triazole-4-carbonylamino)hexanoate
CID 47336093
N-[2-(carbamoylamino)ethyl]-2H-triazole-4-carboxamide
CID 78995318
N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide
CID 107846522
N-(4-chlorobutyl)-5-fluoropyridine-2-carboxamide
CID 106845244
N-[3-(2-methylpropoxy)propyl]-2H-triazole-4-carboxamide
CID 47338201
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2H-triazole-4-carboxamide
CID 78924905
N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide
CID 115636783
N-[(E)-pent-3-enyl]-2H-triazole-4-carboxamide
CID 115628382
2H-triazole-4-carbohydrazide
CID 50989778
N-[2-(1,3-thiazol-4-yl)ethyl]-2H-triazole-4-carboxamide
CID 78954440

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(4-chlorobutyl)-2H-triazole-4-carboxamide (CID 106845435) is N-(4-chlorobutyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorobutyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(4-chlorobutyl)-2H-triazole-4-carboxamide is O=C(NCCCCCl)c1cn[nH]n1.
What is the InChIKey of N-(4-chlorobutyl)-2H-triazole-4-carboxamide?
The InChIKey is NAXZQBYXTMTABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O/c8-3-1-2-4-9-7(13)6-5-10-12-11-6/h5H,1-4H2,(H,9,13)(H,10,11,12).
What are the key properties of N-(4-chlorobutyl)-2H-triazole-4-carboxamide?
N-(4-chlorobutyl)-2H-triazole-4-carboxamide has a molecular weight of 202.64 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 106845435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).