3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one

C7H12F2N4O — CID 19957967

IUPAC3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCCN(CC)c1n[nH]c(=O)n1C(F)F
InChIInChI=1S/C7H12F2N4O/c1-3-12(4-2)6-10-11-7(14)13(6)5(8)9/h5H,3-4H2,1-2H3,(H,11,14)
InChIKeyBTLYPKRZNZZXAR-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.81
Rot. Bonds4

About 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one

3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 19957967) has the molecular formula C7H12F2N4O and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID19957967
Molecular FormulaC7H12F2N4O
Molecular Weight206.20 g/mol
Exact Mass206.10
IUPAC Name3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCCN(CC)c1n[nH]c(=O)n1C(F)F
InChIInChI=1S/C7H12F2N4O/c1-3-12(4-2)6-10-11-7(14)13(6)5(8)9/h5H,3-4H2,1-2H3,(H,11,14)
InChIKeyBTLYPKRZNZZXAR-UHFFFAOYSA-N
XLogP0.81
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one (CID 19957967) is 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one is CCN(CC)c1n[nH]c(=O)n1C(F)F.
What is the InChIKey of 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BTLYPKRZNZZXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N4O/c1-3-12(4-2)6-10-11-7(14)13(6)5(8)9/h5H,3-4H2,1-2H3,(H,11,14).
What are the key properties of 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one?
3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 206.20 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(difluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 19957967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).