N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide

C10H15F2N5O — CID 71146110

IUPACN-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide
SMILESCc1nc(C(=O)NCCCN)nnc1C(C)(F)F
InChIInChI=1S/C10H15F2N5O/c1-6-7(10(2,11)12)16-17-8(15-6)9(18)14-5-3-4-13/h3-5,13H2,1-2H3,(H,14,18)
InChIKeyCFSOKDWJDDASKA-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.37
Rot. Bonds5

About N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide

N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide (PubChem CID 71146110) has the molecular formula C10H15F2N5O and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide
PubChem CID71146110
Molecular FormulaC10H15F2N5O
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC NameN-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide
SMILESCc1nc(C(=O)NCCCN)nnc1C(C)(F)F
InChIInChI=1S/C10H15F2N5O/c1-6-7(10(2,11)12)16-17-8(15-6)9(18)14-5-3-4-13/h3-5,13H2,1-2H3,(H,14,18)
InChIKeyCFSOKDWJDDASKA-UHFFFAOYSA-N
XLogP0.37
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.37
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)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide (CID 71146110) is N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide is Cc1nc(C(=O)NCCCN)nnc1C(C)(F)F.
What is the InChIKey of N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide?
The InChIKey is CFSOKDWJDDASKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N5O/c1-6-7(10(2,11)12)16-17-8(15-6)9(18)14-5-3-4-13/h3-5,13H2,1-2H3,(H,14,18).
What are the key properties of N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide?
N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-6-(1,1-difluoroethyl)-5-methyl-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 71146110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).