1-(difluoromethyl)-4-propan-2-yltriazole

C6H9F2N3 — CID 153222742

IUPAC1-(difluoromethyl)-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(F)F)nn1
InChIInChI=1S/C6H9F2N3/c1-4(2)5-3-11(6(7)8)10-9-5/h3-4,6H,1-2H3
InChIKeyWNZPGIQLLAHCCR-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.80
Rot. Bonds2

About 1-(difluoromethyl)-4-propan-2-yltriazole

1-(difluoromethyl)-4-propan-2-yltriazole (PubChem CID 153222742) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-propan-2-yltriazole
PubChem CID153222742
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name1-(difluoromethyl)-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(F)F)nn1
InChIInChI=1S/C6H9F2N3/c1-4(2)5-3-11(6(7)8)10-9-5/h3-4,6H,1-2H3
InChIKeyWNZPGIQLLAHCCR-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 1-(difluoromethyl)-4-propan-2-yltriazole?
The IUPAC name of 1-(difluoromethyl)-4-propan-2-yltriazole (CID 153222742) is 1-(difluoromethyl)-4-propan-2-yltriazole.
What is the SMILES notation for 1-(difluoromethyl)-4-propan-2-yltriazole?
The canonical SMILES for 1-(difluoromethyl)-4-propan-2-yltriazole is CC(C)c1cn(C(F)F)nn1.
What is the InChIKey of 1-(difluoromethyl)-4-propan-2-yltriazole?
The InChIKey is WNZPGIQLLAHCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-4(2)5-3-11(6(7)8)10-9-5/h3-4,6H,1-2H3.
What are the key properties of 1-(difluoromethyl)-4-propan-2-yltriazole?
1-(difluoromethyl)-4-propan-2-yltriazole 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 1-(difluoromethyl)-4-propan-2-yltriazole is sourced from PubChem (CID 153222742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).