1,4-dichloro-5-(2-methylphenyl)triazole

C9H7Cl2N3 — CID 70257618

IUPAC1,4-dichloro-5-(2-methylphenyl)triazole
SMILESCc1ccccc1-c1c(Cl)nnn1Cl
InChIInChI=1S/C9H7Cl2N3/c1-6-4-2-3-5-7(6)8-9(10)12-13-14(8)11/h2-5H,1H3
InChIKeyLLSBGDBENFEVBH-UHFFFAOYSA-N
MW228.08 g/mol
LogP2.91
Rot. Bonds1

About 1,4-dichloro-5-(2-methylphenyl)triazole

1,4-dichloro-5-(2-methylphenyl)triazole (PubChem CID 70257618) has the molecular formula C9H7Cl2N3 and a molecular weight of 228.08 g/mol. Its IUPAC name is 1,4-dichloro-5-(2-methylphenyl)triazole.

Molecular Properties

Compound Name1,4-dichloro-5-(2-methylphenyl)triazole
PubChem CID70257618
Molecular FormulaC9H7Cl2N3
Molecular Weight228.08 g/mol
Exact Mass227.00
IUPAC Name1,4-dichloro-5-(2-methylphenyl)triazole
SMILESCc1ccccc1-c1c(Cl)nnn1Cl
InChIInChI=1S/C9H7Cl2N3/c1-6-4-2-3-5-7(6)8-9(10)12-13-14(8)11/h2-5H,1H3
InChIKeyLLSBGDBENFEVBH-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-5-(2-methylphenyl)triazole?
The IUPAC name of 1,4-dichloro-5-(2-methylphenyl)triazole (CID 70257618) is 1,4-dichloro-5-(2-methylphenyl)triazole.
What is the SMILES notation for 1,4-dichloro-5-(2-methylphenyl)triazole?
The canonical SMILES for 1,4-dichloro-5-(2-methylphenyl)triazole is Cc1ccccc1-c1c(Cl)nnn1Cl.
What is the InChIKey of 1,4-dichloro-5-(2-methylphenyl)triazole?
The InChIKey is LLSBGDBENFEVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3/c1-6-4-2-3-5-7(6)8-9(10)12-13-14(8)11/h2-5H,1H3.
What are the key properties of 1,4-dichloro-5-(2-methylphenyl)triazole?
1,4-dichloro-5-(2-methylphenyl)triazole has a molecular weight of 228.08 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-5-(2-methylphenyl)triazole is sourced from PubChem (CID 70257618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).