1-(4-chlorophenyl)-3-methyl-1,2,4-triazole

C9H8ClN3 — CID 102443820

IUPAC1-(4-chlorophenyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C9H8ClN3/c1-7-11-6-13(12-7)9-4-2-8(10)3-5-9/h2-6H,1H3
InChIKeyIABCPNCIPLQJDC-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.23
Rot. Bonds1

About 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole

1-(4-chlorophenyl)-3-methyl-1,2,4-triazole (PubChem CID 102443820) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-1,2,4-triazole
PubChem CID102443820
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name1-(4-chlorophenyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C9H8ClN3/c1-7-11-6-13(12-7)9-4-2-8(10)3-5-9/h2-6H,1H3
InChIKeyIABCPNCIPLQJDC-UHFFFAOYSA-N
XLogP2.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole (CID 102443820) is 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole is Cc1ncn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole?
The InChIKey is IABCPNCIPLQJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c1-7-11-6-13(12-7)9-4-2-8(10)3-5-9/h2-6H,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole?
1-(4-chlorophenyl)-3-methyl-1,2,4-triazole has a molecular weight of 193.64 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 102443820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).