3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride

C11H13Cl2N3 — CID 52997057

IUPAC3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride
SMILESCc1nc(Cl)nn1CCc1ccccc1.Cl
InChIInChI=1S/C11H12ClN3.ClH/c1-9-13-11(12)14-15(9)8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H
InChIKeyUSYYYOZKQCSIQO-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.90
Rot. Bonds3

About 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride

3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride (PubChem CID 52997057) has the molecular formula C11H13Cl2N3 and a molecular weight of 258.15 g/mol. Its IUPAC name is 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride
PubChem CID52997057
Molecular FormulaC11H13Cl2N3
Molecular Weight258.15 g/mol
Exact Mass257.05
IUPAC Name3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride
SMILESCc1nc(Cl)nn1CCc1ccccc1.Cl
InChIInChI=1S/C11H12ClN3.ClH/c1-9-13-11(12)14-15(9)8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H
InChIKeyUSYYYOZKQCSIQO-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride (CID 52997057) is 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride is Cc1nc(Cl)nn1CCc1ccccc1.Cl.
What is the InChIKey of 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride?
The InChIKey is USYYYOZKQCSIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3.ClH/c1-9-13-11(12)14-15(9)8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H.
What are the key properties of 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride?
3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride has a molecular weight of 258.15 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 52997057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).