3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole

C9H12N4 — CID 89030569

IUPAC3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole
SMILESCCc1nncn1-c1cccn1C
InChIInChI=1S/C9H12N4/c1-3-8-11-10-7-13(8)9-5-4-6-12(9)2/h4-7H,3H2,1-2H3
InChIKeyMCYLSPXMZZJSHP-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.17
Rot. Bonds2

About 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole

3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole (PubChem CID 89030569) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole
PubChem CID89030569
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole
SMILESCCc1nncn1-c1cccn1C
InChIInChI=1S/C9H12N4/c1-3-8-11-10-7-13(8)9-5-4-6-12(9)2/h4-7H,3H2,1-2H3
InChIKeyMCYLSPXMZZJSHP-UHFFFAOYSA-N
XLogP1.17
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole (CID 89030569) is 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole is CCc1nncn1-c1cccn1C.
What is the InChIKey of 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
The InChIKey is MCYLSPXMZZJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-3-8-11-10-7-13(8)9-5-4-6-12(9)2/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole?
3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole has a molecular weight of 176.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(1-methylpyrrol-2-yl)-1,2,4-triazole is sourced from PubChem (CID 89030569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).