3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole

C6H10ClN3 — CID 23462388

IUPAC3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C(C)Cl)n1C
InChIInChI=1S/C6H10ClN3/c1-4(7)6-9-8-5(2)10(6)3/h4H,1-3H3
InChIKeyZHYLTTNUONIMKU-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.42
Rot. Bonds1

About 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole

3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 23462388) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID23462388
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C(C)Cl)n1C
InChIInChI=1S/C6H10ClN3/c1-4(7)6-9-8-5(2)10(6)3/h4H,1-3H3
InChIKeyZHYLTTNUONIMKU-UHFFFAOYSA-N
XLogP1.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole (CID 23462388) is 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole is Cc1nnc(C(C)Cl)n1C.
What is the InChIKey of 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is ZHYLTTNUONIMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3/c1-4(7)6-9-8-5(2)10(6)3/h4H,1-3H3.
What are the key properties of 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole?
3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 159.62 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 23462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).