4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole

C6H9F2N3 — CID 139305113

IUPAC4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nncn1C(F)F
InChIInChI=1S/C6H9F2N3/c1-4(2)5-10-9-3-11(5)6(7)8/h3-4,6H,1-2H3
InChIKeyWCHMIJSPCOBBKK-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.80
Rot. Bonds2

About 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole

4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole (PubChem CID 139305113) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole
PubChem CID139305113
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nncn1C(F)F
InChIInChI=1S/C6H9F2N3/c1-4(2)5-10-9-3-11(5)6(7)8/h3-4,6H,1-2H3
InChIKeyWCHMIJSPCOBBKK-UHFFFAOYSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole (CID 139305113) is 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole is CC(C)c1nncn1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole?
The InChIKey is WCHMIJSPCOBBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-4(2)5-10-9-3-11(5)6(7)8/h3-4,6H,1-2H3.
What are the key properties of 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole?
4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 139305113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).