4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole

C17H16ClN3 — CID 56769786

IUPAC4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
SMILESCc1cccc(-c2c(CCl)nnn2-c2cccc(C)c2)c1
InChIInChI=1S/C17H16ClN3/c1-12-5-3-7-14(9-12)17-16(11-18)19-20-21(17)15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3
InChIKeyKTPSYJKIMUKLKJ-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.29
Rot. Bonds3

About 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole

4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole (PubChem CID 56769786) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
PubChem CID56769786
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole
SMILESCc1cccc(-c2c(CCl)nnn2-c2cccc(C)c2)c1
InChIInChI=1S/C17H16ClN3/c1-12-5-3-7-14(9-12)17-16(11-18)19-20-21(17)15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3
InChIKeyKTPSYJKIMUKLKJ-UHFFFAOYSA-N
XLogP4.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.29
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 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole (CID 56769786) is 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole is Cc1cccc(-c2c(CCl)nnn2-c2cccc(C)c2)c1.
What is the InChIKey of 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole?
The InChIKey is KTPSYJKIMUKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-12-5-3-7-14(9-12)17-16(11-18)19-20-21(17)15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole?
4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole has a molecular weight of 297.79 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,5-bis(3-methylphenyl)triazole is sourced from PubChem (CID 56769786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).