N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide

C10H10F6N4O — CID 89312644

IUPACN-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide
SMILESCCCCNC(=O)c1nnc(C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C10H10F6N4O/c1-2-3-4-17-8(21)7-18-5(9(11,12)13)6(19-20-7)10(14,15)16/h2-4H2,1H3,(H,17,21)
InChIKeyFMSNBJVLLGUDCV-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.44
Rot. Bonds4

About N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide

N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide (PubChem CID 89312644) has the molecular formula C10H10F6N4O and a molecular weight of 316.21 g/mol. Its IUPAC name is N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide
PubChem CID89312644
Molecular FormulaC10H10F6N4O
Molecular Weight316.21 g/mol
Exact Mass316.08
IUPAC NameN-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide
SMILESCCCCNC(=O)c1nnc(C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C10H10F6N4O/c1-2-3-4-17-8(21)7-18-5(9(11,12)13)6(19-20-7)10(14,15)16/h2-4H2,1H3,(H,17,21)
InChIKeyFMSNBJVLLGUDCV-UHFFFAOYSA-N
XLogP2.44
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide (CID 89312644) is N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide is CCCCNC(=O)c1nnc(C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
The InChIKey is FMSNBJVLLGUDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6N4O/c1-2-3-4-17-8(21)7-18-5(9(11,12)13)6(19-20-7)10(14,15)16/h2-4H2,1H3,(H,17,21).
What are the key properties of N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide has a molecular weight of 316.21 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 89312644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).