1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole

C14H18ClN3 — CID 105405945

IUPAC1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
SMILESCCc1nc(CC)n(-c2cc(CCl)ccc2C)n1
InChIInChI=1S/C14H18ClN3/c1-4-13-16-14(5-2)18(17-13)12-8-11(9-15)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3
InChIKeyMAQIBQFTDNHJOH-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.44
Rot. Bonds4

About 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole

1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole (PubChem CID 105405945) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
PubChem CID105405945
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
SMILESCCc1nc(CC)n(-c2cc(CCl)ccc2C)n1
InChIInChI=1S/C14H18ClN3/c1-4-13-16-14(5-2)18(17-13)12-8-11(9-15)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3
InChIKeyMAQIBQFTDNHJOH-UHFFFAOYSA-N
XLogP3.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylphenyl]-N-methylmethanamine
CID 105406400
1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114062595
1-[4-(bromomethyl)-2-chlorophenyl]-3,5-diethyl-1,2,4-triazole
CID 107086234
2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
CID 114054285
1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole
CID 105405915
1-[4-bromo-2-(bromomethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114061635
1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
CID 105405922
2-(chloromethyl)-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyrazine
CID 66466424
3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77098998
2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
CID 113325375
(1R)-1-[2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 79013978
1-[5-(chloromethyl)-2-methylphenyl]piperidine
CID 118084107

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole?
The IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole (CID 105405945) is 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole is CCc1nc(CC)n(-c2cc(CCl)ccc2C)n1.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole?
The InChIKey is MAQIBQFTDNHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-4-13-16-14(5-2)18(17-13)12-8-11(9-15)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole?
1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole has a molecular weight of 263.77 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole is sourced from PubChem (CID 105405945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).