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

C17H16ClN3 — CID 83968157

IUPAC3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2-c2ccccc2C)cc1
InChIInChI=1S/C17H16ClN3/c1-12-7-9-14(10-8-12)17-20-19-16(11-18)21(17)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyFVOJKMXAIRDCIN-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.29
Rot. Bonds3

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

3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 83968157) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID83968157
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2-c2ccccc2C)cc1
InChIInChI=1S/C17H16ClN3/c1-12-7-9-14(10-8-12)17-20-19-16(11-18)21(17)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3
InChIKeyFVOJKMXAIRDCIN-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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Related Compounds

3-(chloromethyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 83968006
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-2-methylaniline
CID 71762542
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
2-(chloromethyl)-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 79295003
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
[2-(3-ethyl-5-phenyl-1,2,4-triazol-4-yl)-3-methylphenyl]phosphane
CID 146429697
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole (CID 83968157) is 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-c2nnc(CCl)n2-c2ccccc2C)cc1.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is FVOJKMXAIRDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-12-7-9-14(10-8-12)17-20-19-16(11-18)21(17)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-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 3-(chloromethyl)-4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 83968157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).