5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole

C6H9F2N3 — CID 130629077

IUPAC5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole
SMILESCCn1nc(C)nc1C(F)F
InChIInChI=1S/C6H9F2N3/c1-3-11-6(5(7)8)9-4(2)10-11/h5H,3H2,1-2H3
InChIKeyIZWCOURSAYZTEC-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.54
Rot. Bonds2

About 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole

5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole (PubChem CID 130629077) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole
PubChem CID130629077
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole
SMILESCCn1nc(C)nc1C(F)F
InChIInChI=1S/C6H9F2N3/c1-3-11-6(5(7)8)9-4(2)10-11/h5H,3H2,1-2H3
InChIKeyIZWCOURSAYZTEC-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole?
The IUPAC name of 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole (CID 130629077) is 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole?
The canonical SMILES for 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole is CCn1nc(C)nc1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole?
The InChIKey is IZWCOURSAYZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-3-11-6(5(7)8)9-4(2)10-11/h5H,3H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole?
5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-ethyl-3-methyl-1,2,4-triazole is sourced from PubChem (CID 130629077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).