3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole

C5H10ClN3 — CID 69189628

IUPAC3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole
SMILESCC1=NC(Cl)N(C)N1C
InChIInChI=1S/C5H10ClN3/c1-4-7-5(6)9(3)8(4)2/h5H,1-3H3
InChIKeyIDSFNIXJXQTQJY-UHFFFAOYSA-N
MW147.61 g/mol
LogP0.72
Rot. Bonds

About 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole

3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole (PubChem CID 69189628) has the molecular formula C5H10ClN3 and a molecular weight of 147.61 g/mol. Its IUPAC name is 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole
PubChem CID69189628
Molecular FormulaC5H10ClN3
Molecular Weight147.61 g/mol
Exact Mass147.06
IUPAC Name3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole
SMILESCC1=NC(Cl)N(C)N1C
InChIInChI=1S/C5H10ClN3/c1-4-7-5(6)9(3)8(4)2/h5H,1-3H3
InChIKeyIDSFNIXJXQTQJY-UHFFFAOYSA-N
XLogP0.72
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.61
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole?
The IUPAC name of 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole (CID 69189628) is 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole?
The canonical SMILES for 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole is CC1=NC(Cl)N(C)N1C.
What is the InChIKey of 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole?
The InChIKey is IDSFNIXJXQTQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClN3/c1-4-7-5(6)9(3)8(4)2/h5H,1-3H3.
What are the key properties of 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole?
3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole has a molecular weight of 147.61 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2,5-trimethyl-3H-1,2,4-triazole is sourced from PubChem (CID 69189628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).