4-(1,1-difluoroethyl)-1-methyltriazole

C5H7F2N3 — CID 145132687

IUPAC4-(1,1-difluoroethyl)-1-methyltriazole
SMILESCn1cc(C(C)(F)F)nn1
InChIInChI=1S/C5H7F2N3/c1-5(6,7)4-3-10(2)9-8-4/h3H,1-2H3
InChIKeyGJCNZTUDGWWKTA-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.93
Rot. Bonds1

About 4-(1,1-difluoroethyl)-1-methyltriazole

4-(1,1-difluoroethyl)-1-methyltriazole (PubChem CID 145132687) has the molecular formula C5H7F2N3 and a molecular weight of 147.13 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1-methyltriazole
PubChem CID145132687
Molecular FormulaC5H7F2N3
Molecular Weight147.13 g/mol
Exact Mass147.06
IUPAC Name4-(1,1-difluoroethyl)-1-methyltriazole
SMILESCn1cc(C(C)(F)F)nn1
InChIInChI=1S/C5H7F2N3/c1-5(6,7)4-3-10(2)9-8-4/h3H,1-2H3
InChIKeyGJCNZTUDGWWKTA-UHFFFAOYSA-N
XLogP0.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1-methyltriazole?
The IUPAC name of 4-(1,1-difluoroethyl)-1-methyltriazole (CID 145132687) is 4-(1,1-difluoroethyl)-1-methyltriazole.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1-methyltriazole?
The canonical SMILES for 4-(1,1-difluoroethyl)-1-methyltriazole is Cn1cc(C(C)(F)F)nn1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1-methyltriazole?
The InChIKey is GJCNZTUDGWWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3/c1-5(6,7)4-3-10(2)9-8-4/h3H,1-2H3.
What are the key properties of 4-(1,1-difluoroethyl)-1-methyltriazole?
4-(1,1-difluoroethyl)-1-methyltriazole has a molecular weight of 147.13 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1-methyltriazole is sourced from PubChem (CID 145132687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).