3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole

C12H11N5 — CID 61343089

IUPAC3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole
SMILESCn1cc(-c2n[nH]c(-c3ccccc3)n2)cn1
InChIInChI=1S/C12H11N5/c1-17-8-10(7-13-17)12-14-11(15-16-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)
InChIKeyKODDGBJCFYAEPX-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.87
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole

3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole (PubChem CID 61343089) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole
PubChem CID61343089
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole
SMILESCn1cc(-c2n[nH]c(-c3ccccc3)n2)cn1
InChIInChI=1S/C12H11N5/c1-17-8-10(7-13-17)12-14-11(15-16-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)
InChIKeyKODDGBJCFYAEPX-UHFFFAOYSA-N
XLogP1.87
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole (CID 61343089) is 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole is Cn1cc(-c2n[nH]c(-c3ccccc3)n2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole?
The InChIKey is KODDGBJCFYAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c1-17-8-10(7-13-17)12-14-11(15-16-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16).
What are the key properties of 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole?
3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole has a molecular weight of 225.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 61343089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).