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

C8H12ClN3O — CID 115398528

IUPAC3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCn1c(CCl)nnc1C1CCOC1
InChIInChI=1S/C8H12ClN3O/c1-12-7(4-9)10-11-8(12)6-2-3-13-5-6/h6H,2-5H2,1H3
InChIKeyKKNMQBGBYGOLRX-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.06
Rot. Bonds2

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

3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 115398528) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
PubChem CID115398528
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCn1c(CCl)nnc1C1CCOC1
InChIInChI=1S/C8H12ClN3O/c1-12-7(4-9)10-11-8(12)6-2-3-13-5-6/h6H,2-5H2,1H3
InChIKeyKKNMQBGBYGOLRX-UHFFFAOYSA-N
XLogP1.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole (CID 115398528) is 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole is Cn1c(CCl)nnc1C1CCOC1.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is KKNMQBGBYGOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-12-7(4-9)10-11-8(12)6-2-3-13-5-6/h6H,2-5H2,1H3.
What are the key properties of 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole?
3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 201.66 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 115398528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).