N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide

C6H7ClN4O — CID 115636783

IUPACN-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide
SMILESC=C(Cl)CNC(=O)c1cn[nH]n1
InChIInChI=1S/C6H7ClN4O/c1-4(7)2-8-6(12)5-3-9-11-10-5/h3H,1-2H2,(H,8,12)(H,9,10,11)
InChIKeyASCVLMGBJDMREA-UHFFFAOYSA-N
MW186.60 g/mol
LogP0.29
Rot. Bonds3

About N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide

N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide (PubChem CID 115636783) has the molecular formula C6H7ClN4O and a molecular weight of 186.60 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide
PubChem CID115636783
Molecular FormulaC6H7ClN4O
Molecular Weight186.60 g/mol
Exact Mass186.03
IUPAC NameN-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide
SMILESC=C(Cl)CNC(=O)c1cn[nH]n1
InChIInChI=1S/C6H7ClN4O/c1-4(7)2-8-6(12)5-3-9-11-10-5/h3H,1-2H2,(H,8,12)(H,9,10,11)
InChIKeyASCVLMGBJDMREA-UHFFFAOYSA-N
XLogP0.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide (CID 115636783) is N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide is C=C(Cl)CNC(=O)c1cn[nH]n1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide?
The InChIKey is ASCVLMGBJDMREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN4O/c1-4(7)2-8-6(12)5-3-9-11-10-5/h3H,1-2H2,(H,8,12)(H,9,10,11).
What are the key properties of N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide?
N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide has a molecular weight of 186.60 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 115636783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).