4-chloro-5-methyl-2H-triazole

C3H4ClN3 — CID 20557716

IUPAC4-chloro-5-methyl-2H-triazole
SMILESCc1n[nH]nc1Cl
InChIInChI=1S/C3H4ClN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
InChIKeyANRUJHKJEOMLMG-UHFFFAOYSA-N
MW117.54 g/mol
LogP0.77
Rot. Bonds

About 4-chloro-5-methyl-2H-triazole

4-chloro-5-methyl-2H-triazole (PubChem CID 20557716) has the molecular formula C3H4ClN3 and a molecular weight of 117.54 g/mol. Its IUPAC name is 4-chloro-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-chloro-5-methyl-2H-triazole
PubChem CID20557716
Molecular FormulaC3H4ClN3
Molecular Weight117.54 g/mol
Exact Mass117.01
IUPAC Name4-chloro-5-methyl-2H-triazole
SMILESCc1n[nH]nc1Cl
InChIInChI=1S/C3H4ClN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
InChIKeyANRUJHKJEOMLMG-UHFFFAOYSA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.54
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2H-triazole?
The IUPAC name of 4-chloro-5-methyl-2H-triazole (CID 20557716) is 4-chloro-5-methyl-2H-triazole.
What is the SMILES notation for 4-chloro-5-methyl-2H-triazole?
The canonical SMILES for 4-chloro-5-methyl-2H-triazole is Cc1n[nH]nc1Cl.
What is the InChIKey of 4-chloro-5-methyl-2H-triazole?
The InChIKey is ANRUJHKJEOMLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7).
What are the key properties of 4-chloro-5-methyl-2H-triazole?
4-chloro-5-methyl-2H-triazole has a molecular weight of 117.54 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2H-triazole is sourced from PubChem (CID 20557716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).