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

C6H9F2N3 — CID 61336731

IUPAC3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(C(F)F)n[nH]1
InChIInChI=1S/C6H9F2N3/c1-2-3-4-9-6(5(7)8)11-10-4/h5H,2-3H2,1H3,(H,9,10,11)
InChIKeyNKJRYSOSAXTUHE-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.69
Rot. Bonds3

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

3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole (PubChem CID 61336731) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole
PubChem CID61336731
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(C(F)F)n[nH]1
InChIInChI=1S/C6H9F2N3/c1-2-3-4-9-6(5(7)8)11-10-4/h5H,2-3H2,1H3,(H,9,10,11)
InChIKeyNKJRYSOSAXTUHE-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole (CID 61336731) is 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole is CCCc1nc(C(F)F)n[nH]1.
What is the InChIKey of 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole?
The InChIKey is NKJRYSOSAXTUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-2-3-4-9-6(5(7)8)11-10-4/h5H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole?
3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 61336731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).