3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole

C13H14ClN3 — CID 115398430

IUPAC3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc2c(c1)CCC2
InChIInChI=1S/C13H14ClN3/c1-17-12(8-14)15-16-13(17)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3
InChIKeyOTARUVHNORBODS-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.71
Rot. Bonds2

About 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole

3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole (PubChem CID 115398430) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole
PubChem CID115398430
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc2c(c1)CCC2
InChIInChI=1S/C13H14ClN3/c1-17-12(8-14)15-16-13(17)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3
InChIKeyOTARUVHNORBODS-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.71
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-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole (CID 115398430) is 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1-c1ccc2c(c1)CCC2.
What is the InChIKey of 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole?
The InChIKey is OTARUVHNORBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-17-12(8-14)15-16-13(17)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole?
3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole has a molecular weight of 247.73 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).