1-pyrrol-1-yl-1,2,4-triazole

C6H6N4 — CID 12589008

IUPAC1-pyrrol-1-yl-1,2,4-triazole
SMILESc1ccn(-n2cncn2)c1
InChIInChI=1S/C6H6N4/c1-2-4-9(3-1)10-6-7-5-8-10/h1-6H
InChIKeyXNRLNLSBMCEYNC-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.39
Rot. Bonds1

About 1-pyrrol-1-yl-1,2,4-triazole

1-pyrrol-1-yl-1,2,4-triazole (PubChem CID 12589008) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 1-pyrrol-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-pyrrol-1-yl-1,2,4-triazole
PubChem CID12589008
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name1-pyrrol-1-yl-1,2,4-triazole
SMILESc1ccn(-n2cncn2)c1
InChIInChI=1S/C6H6N4/c1-2-4-9(3-1)10-6-7-5-8-10/h1-6H
InChIKeyXNRLNLSBMCEYNC-UHFFFAOYSA-N
XLogP0.39
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-yl-1,2,4-triazole?
The IUPAC name of 1-pyrrol-1-yl-1,2,4-triazole (CID 12589008) is 1-pyrrol-1-yl-1,2,4-triazole.
What is the SMILES notation for 1-pyrrol-1-yl-1,2,4-triazole?
The canonical SMILES for 1-pyrrol-1-yl-1,2,4-triazole is c1ccn(-n2cncn2)c1.
What is the InChIKey of 1-pyrrol-1-yl-1,2,4-triazole?
The InChIKey is XNRLNLSBMCEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c1-2-4-9(3-1)10-6-7-5-8-10/h1-6H.
What are the key properties of 1-pyrrol-1-yl-1,2,4-triazole?
1-pyrrol-1-yl-1,2,4-triazole has a molecular weight of 134.14 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-yl-1,2,4-triazole is sourced from PubChem (CID 12589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).