3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole

C10H10ClN3 — CID 63385384

IUPAC3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccccc1Cn1cnnc1Cl
InChIInChI=1S/C10H10ClN3/c1-8-4-2-3-5-9(8)6-14-7-12-13-10(14)11/h2-5,7H,6H2,1H3
InChIKeyIOCDIVLVAXTKJG-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.29
Rot. Bonds2

About 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole

3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole (PubChem CID 63385384) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
PubChem CID63385384
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccccc1Cn1cnnc1Cl
InChIInChI=1S/C10H10ClN3/c1-8-4-2-3-5-9(8)6-14-7-12-13-10(14)11/h2-5,7H,6H2,1H3
InChIKeyIOCDIVLVAXTKJG-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 63383373
4-benzyl-3-chloro-1,2,4-triazole
CID 63384679
N-methyl-1-[4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82471565
5-chloro-3,4-dimethyl-1-[(2-methylphenyl)methyl]pyrazole
CID 66015296
5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582920
6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582051
3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
CID 63385773
4-ethyl-3-[2-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 115394754
4-chloro-1-[(2-methylphenyl)methyl]imidazole
CID 167287663
2,3,4-trimethyl-1-[(2-methylphenyl)methyl]pyrrole
CID 63926468
3-(2,3-dichlorophenyl)-4-[(2,3-dichlorophenyl)methyl]-1,2,4-triazole
CID 16678288
5-chloro-1-[(2-methylphenyl)methyl]-3-phenylpyrazole
CID 66014891

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole (CID 63385384) is 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole is Cc1ccccc1Cn1cnnc1Cl.
What is the InChIKey of 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole?
The InChIKey is IOCDIVLVAXTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8-4-2-3-5-9(8)6-14-7-12-13-10(14)11/h2-5,7H,6H2,1H3.
What are the key properties of 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole?
3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole has a molecular weight of 207.66 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 63385384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).