2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole

C17H14N4 — CID 44614541

IUPAC2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole
SMILESCc1ccc(-c2[nH]c3ccccc3c2-n2cncn2)cc1
InChIInChI=1S/C17H14N4/c1-12-6-8-13(9-7-12)16-17(21-11-18-10-19-21)14-4-2-3-5-15(14)20-16/h2-11,20H,1H3
InChIKeyVJIZQYRHZDXELT-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.72
Rot. Bonds2

About 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole

2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole (PubChem CID 44614541) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole
PubChem CID44614541
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole
SMILESCc1ccc(-c2[nH]c3ccccc3c2-n2cncn2)cc1
InChIInChI=1S/C17H14N4/c1-12-6-8-13(9-7-12)16-17(21-11-18-10-19-21)14-4-2-3-5-15(14)20-16/h2-11,20H,1H3
InChIKeyVJIZQYRHZDXELT-UHFFFAOYSA-N
XLogP3.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole?
The IUPAC name of 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole (CID 44614541) is 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole.
What is the SMILES notation for 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole?
The canonical SMILES for 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole is Cc1ccc(-c2[nH]c3ccccc3c2-n2cncn2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole?
The InChIKey is VJIZQYRHZDXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-12-6-8-13(9-7-12)16-17(21-11-18-10-19-21)14-4-2-3-5-15(14)20-16/h2-11,20H,1H3.
What are the key properties of 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole?
2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole has a molecular weight of 274.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)-1H-indole is sourced from PubChem (CID 44614541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).