4-chloro-2H-triazole

C2H2ClN3 — CID 19365977

IUPAC4-chloro-2H-triazole
SMILESClc1cn[nH]n1
InChIInChI=1S/C2H2ClN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6)
InChIKeyIYGFIINCQJDWNJ-UHFFFAOYSA-N
MW103.51 g/mol
LogP0.46
Rot. Bonds

About 4-chloro-2H-triazole

4-chloro-2H-triazole (PubChem CID 19365977) has the molecular formula C2H2ClN3 and a molecular weight of 103.51 g/mol. Its IUPAC name is 4-chloro-2H-triazole.

Molecular Properties

Compound Name4-chloro-2H-triazole
PubChem CID19365977
Molecular FormulaC2H2ClN3
Molecular Weight103.51 g/mol
Exact Mass102.99
IUPAC Name4-chloro-2H-triazole
SMILESClc1cn[nH]n1
InChIInChI=1S/C2H2ClN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6)
InChIKeyIYGFIINCQJDWNJ-UHFFFAOYSA-N
XLogP0.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.51
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2H-triazole?
The IUPAC name of 4-chloro-2H-triazole (CID 19365977) is 4-chloro-2H-triazole.
What is the SMILES notation for 4-chloro-2H-triazole?
The canonical SMILES for 4-chloro-2H-triazole is Clc1cn[nH]n1.
What is the InChIKey of 4-chloro-2H-triazole?
The InChIKey is IYGFIINCQJDWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6).
What are the key properties of 4-chloro-2H-triazole?
4-chloro-2H-triazole has a molecular weight of 103.51 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2H-triazole is sourced from PubChem (CID 19365977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).