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

C10H10ClN3 — CID 105405915

IUPAC1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole
SMILESCc1ccc(CCl)cc1-n1cncn1
InChIInChI=1S/C10H10ClN3/c1-8-2-3-9(5-11)4-10(8)14-7-12-6-13-14/h2-4,6-7H,5H2,1H3
InChIKeyLNWMJZUIOQTTKG-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.31
Rot. Bonds2

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

1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole (PubChem CID 105405915) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole
PubChem CID105405915
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole
SMILESCc1ccc(CCl)cc1-n1cncn1
InChIInChI=1S/C10H10ClN3/c1-8-2-3-9(5-11)4-10(8)14-7-12-6-13-14/h2-4,6-7H,5H2,1H3
InChIKeyLNWMJZUIOQTTKG-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.31
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

4-chloro-1-[5-(chloromethyl)-2-methylphenyl]pyrazole
CID 105405924
4-(chloromethyl)-2-(1,2,4-triazol-1-yl)pyridine
CID 61257447
1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole
CID 105405941
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
CID 63077069
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
CID 105405946
1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
CID 105405945
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
CID 117451108
N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 106816674
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole?
The IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole (CID 105405915) is 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole is Cc1ccc(CCl)cc1-n1cncn1.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole?
The InChIKey is LNWMJZUIOQTTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8-2-3-9(5-11)4-10(8)14-7-12-6-13-14/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole?
1-[5-(chloromethyl)-2-methylphenyl]-1,2,4-triazole has a molecular weight of 207.66 g/mol, XLogP of 2.31, 2 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]-1,2,4-triazole is sourced from PubChem (CID 105405915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).