N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride

C6H9ClN4O — CID 131847612

IUPACN-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride
SMILESCN(CCn1cncn1)C(=O)Cl
InChIInChI=1S/C6H9ClN4O/c1-10(6(7)12)2-3-11-5-8-4-9-11/h4-5H,2-3H2,1H3
InChIKeyAVGMBZSIXUJWBD-UHFFFAOYSA-N
MW188.62 g/mol
LogP0.57
Rot. Bonds3

About N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride

N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride (PubChem CID 131847612) has the molecular formula C6H9ClN4O and a molecular weight of 188.62 g/mol. Its IUPAC name is N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride
PubChem CID131847612
Molecular FormulaC6H9ClN4O
Molecular Weight188.62 g/mol
Exact Mass188.05
IUPAC NameN-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride
SMILESCN(CCn1cncn1)C(=O)Cl
InChIInChI=1S/C6H9ClN4O/c1-10(6(7)12)2-3-11-5-8-4-9-11/h4-5H,2-3H2,1H3
InChIKeyAVGMBZSIXUJWBD-UHFFFAOYSA-N
XLogP0.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride (CID 131847612) is N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride is CN(CCn1cncn1)C(=O)Cl.
What is the InChIKey of N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride?
The InChIKey is AVGMBZSIXUJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O/c1-10(6(7)12)2-3-11-5-8-4-9-11/h4-5H,2-3H2,1H3.
What are the key properties of N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride?
N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride has a molecular weight of 188.62 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl chloride is sourced from PubChem (CID 131847612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).