1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole

C7H6F2N4 — CID 167421776

IUPAC1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole
SMILESFC(F)n1ncnc1-c1cc[nH]c1
InChIInChI=1S/C7H6F2N4/c8-7(9)13-6(11-4-12-13)5-1-2-10-3-5/h1-4,7,10H
InChIKeyUBPOGNPGGAQNMO-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.67
Rot. Bonds2

About 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole

1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole (PubChem CID 167421776) has the molecular formula C7H6F2N4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole
PubChem CID167421776
Molecular FormulaC7H6F2N4
Molecular Weight184.15 g/mol
Exact Mass184.06
IUPAC Name1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole
SMILESFC(F)n1ncnc1-c1cc[nH]c1
InChIInChI=1S/C7H6F2N4/c8-7(9)13-6(11-4-12-13)5-1-2-10-3-5/h1-4,7,10H
InChIKeyUBPOGNPGGAQNMO-UHFFFAOYSA-N
XLogP1.67
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole (CID 167421776) is 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole is FC(F)n1ncnc1-c1cc[nH]c1.
What is the InChIKey of 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole?
The InChIKey is UBPOGNPGGAQNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N4/c8-7(9)13-6(11-4-12-13)5-1-2-10-3-5/h1-4,7,10H.
What are the key properties of 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole?
1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole has a molecular weight of 184.15 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 167421776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).