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

C6H9F2N3 — CID 115395069

IUPAC3-(difluoromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1C(F)F
InChIInChI=1S/C6H9F2N3/c1-2-3-11-4-9-10-6(11)5(7)8/h4-5H,2-3H2,1H3
InChIKeyIJGPJMVPPGFBNZ-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.63
Rot. Bonds3

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

3-(difluoromethyl)-4-propyl-1,2,4-triazole (PubChem CID 115395069) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-propyl-1,2,4-triazole
PubChem CID115395069
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name3-(difluoromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1C(F)F
InChIInChI=1S/C6H9F2N3/c1-2-3-11-4-9-10-6(11)5(7)8/h4-5H,2-3H2,1H3
InChIKeyIJGPJMVPPGFBNZ-UHFFFAOYSA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-4-propyl-1,2,4-triazole (CID 115395069) is 3-(difluoromethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-4-propyl-1,2,4-triazole is CCCn1cnnc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-propyl-1,2,4-triazole?
The InChIKey is IJGPJMVPPGFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-2-3-11-4-9-10-6(11)5(7)8/h4-5H,2-3H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-propyl-1,2,4-triazole?
3-(difluoromethyl)-4-propyl-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115395069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).