N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide

C14H22F3N5O2 — CID 143593476

IUPACN-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
SMILESCCCCNC(=O)c1nc(C(O)NCCCC)nnc1C(F)(F)F
InChIInChI=1S/C14H22F3N5O2/c1-3-5-7-18-12(23)9-10(14(15,16)17)21-22-11(20-9)13(24)19-8-6-4-2/h13,19,24H,3-8H2,1-2H3,(H,18,23)
InChIKeyDDIFFQPIMDEVAA-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.80
Rot. Bonds9

About N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide

N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide (PubChem CID 143593476) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
PubChem CID143593476
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC NameN-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
SMILESCCCCNC(=O)c1nc(C(O)NCCCC)nnc1C(F)(F)F
InChIInChI=1S/C14H22F3N5O2/c1-3-5-7-18-12(23)9-10(14(15,16)17)21-22-11(20-9)13(24)19-8-6-4-2/h13,19,24H,3-8H2,1-2H3,(H,18,23)
InChIKeyDDIFFQPIMDEVAA-UHFFFAOYSA-N
XLogP1.80
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
The IUPAC name of N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide (CID 143593476) is N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide.
What is the SMILES notation for N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
The canonical SMILES for N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide is CCCCNC(=O)c1nc(C(O)NCCCC)nnc1C(F)(F)F.
What is the InChIKey of N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
The InChIKey is DDIFFQPIMDEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-3-5-7-18-12(23)9-10(14(15,16)17)21-22-11(20-9)13(24)19-8-6-4-2/h13,19,24H,3-8H2,1-2H3,(H,18,23).
What are the key properties of N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide?
N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[butylamino(hydroxy)methyl]-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide is sourced from PubChem (CID 143593476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).