1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride

C10H12ClN3 — CID 20552296

IUPAC1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
SMILESCc1ccc(Cn2cncn2)cc1.Cl
InChIInChI=1S/C10H11N3.ClH/c1-9-2-4-10(5-3-9)6-13-8-11-7-12-13;/h2-5,7-8H,6H2,1H3;1H
InChIKeyCHWCJRJMUXYZFX-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.06
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride

1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride (PubChem CID 20552296) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
PubChem CID20552296
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
SMILESCc1ccc(Cn2cncn2)cc1.Cl
InChIInChI=1S/C10H11N3.ClH/c1-9-2-4-10(5-3-9)6-13-8-11-7-12-13;/h2-5,7-8H,6H2,1H3;1H
InChIKeyCHWCJRJMUXYZFX-UHFFFAOYSA-N
XLogP2.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673373
[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
CID 162357919
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
3-(4-methylphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 38497755
1-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 23517766

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride?
The IUPAC name of 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride (CID 20552296) is 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride is Cc1ccc(Cn2cncn2)cc1.Cl.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride?
The InChIKey is CHWCJRJMUXYZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.ClH/c1-9-2-4-10(5-3-9)6-13-8-11-7-12-13;/h2-5,7-8H,6H2,1H3;1H.
What are the key properties of 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride?
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride has a molecular weight of 209.68 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 20552296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).