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

C9H9F6N5O — CID 59153904

IUPACN-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide
SMILESNCCCNC(=O)c1nnc(C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C9H9F6N5O/c10-8(11,12)4-5(9(13,14)15)19-20-6(18-4)7(21)17-3-1-2-16/h1-3,16H2,(H,17,21)
InChIKeyVWUHAYTZWWYSIK-UHFFFAOYSA-N
MW317.19 g/mol
LogP0.99
Rot. Bonds4

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

N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide (PubChem CID 59153904) has the molecular formula C9H9F6N5O and a molecular weight of 317.19 g/mol. Its IUPAC name is N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide
PubChem CID59153904
Molecular FormulaC9H9F6N5O
Molecular Weight317.19 g/mol
Exact Mass317.07
IUPAC NameN-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide
SMILESNCCCNC(=O)c1nnc(C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C9H9F6N5O/c10-8(11,12)4-5(9(13,14)15)19-20-6(18-4)7(21)17-3-1-2-16/h1-3,16H2,(H,17,21)
InChIKeyVWUHAYTZWWYSIK-UHFFFAOYSA-N
XLogP0.99
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide (CID 59153904) is N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide is NCCCNC(=O)c1nnc(C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
The InChIKey is VWUHAYTZWWYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N5O/c10-8(11,12)4-5(9(13,14)15)19-20-6(18-4)7(21)17-3-1-2-16/h1-3,16H2,(H,17,21).
What are the key properties of N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide?
N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide has a molecular weight of 317.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5,6-bis(trifluoromethyl)-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 59153904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).