4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole

C17H16BrN3O — CID 71126308

IUPAC4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
SMILESCCn1nc(-c2ccc(Br)cc2)c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C17H16BrN3O/c1-3-21-19-16(12-4-8-14(18)9-5-12)17(20-21)13-6-10-15(22-2)11-7-13/h4-11H,3H2,1-2H3
InChIKeyZEPDLMICZQDXAP-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.40
Rot. Bonds4

About 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole

4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole (PubChem CID 71126308) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
PubChem CID71126308
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
SMILESCCn1nc(-c2ccc(Br)cc2)c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C17H16BrN3O/c1-3-21-19-16(12-4-8-14(18)9-5-12)17(20-21)13-6-10-15(22-2)11-7-13/h4-11H,3H2,1-2H3
InChIKeyZEPDLMICZQDXAP-UHFFFAOYSA-N
XLogP4.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole?
The IUPAC name of 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole (CID 71126308) is 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole?
The canonical SMILES for 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole is CCn1nc(-c2ccc(Br)cc2)c(-c2ccc(OC)cc2)n1.
What is the InChIKey of 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole?
The InChIKey is ZEPDLMICZQDXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c1-3-21-19-16(12-4-8-14(18)9-5-12)17(20-21)13-6-10-15(22-2)11-7-13/h4-11H,3H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole?
4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole has a molecular weight of 358.24 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole is sourced from PubChem (CID 71126308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).