3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole

C7H10ClN3 — CID 47003019

IUPAC3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1C1CC1
InChIInChI=1S/C7H10ClN3/c1-11-6(4-8)9-10-7(11)5-2-3-5/h5H,2-4H2,1H3
InChIKeyPLBPKAUMCDUSOR-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.43
Rot. Bonds2

About 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole

3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole (PubChem CID 47003019) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole
PubChem CID47003019
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1C1CC1
InChIInChI=1S/C7H10ClN3/c1-11-6(4-8)9-10-7(11)5-2-3-5/h5H,2-4H2,1H3
InChIKeyPLBPKAUMCDUSOR-UHFFFAOYSA-N
XLogP1.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.43
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-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole (CID 47003019) is 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1C1CC1.
What is the InChIKey of 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole?
The InChIKey is PLBPKAUMCDUSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c1-11-6(4-8)9-10-7(11)5-2-3-5/h5H,2-4H2,1H3.
What are the key properties of 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole?
3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole has a molecular weight of 171.63 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 47003019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).