3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide

C9H14F3N5O — CID 62794700

IUPAC3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H14F3N5O/c1-2-3-4-17(5-9(10,11)12)7(18)6-14-8(13)16-15-6/h2-5H2,1H3,(H3,13,14,15,16)
InChIKeyVEPGIQVPBCRWNV-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.19
Rot. Bonds5

About 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62794700) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62794700
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H14F3N5O/c1-2-3-4-17(5-9(10,11)12)7(18)6-14-8(13)16-15-6/h2-5H2,1H3,(H3,13,14,15,16)
InChIKeyVEPGIQVPBCRWNV-UHFFFAOYSA-N
XLogP1.19
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (CID 62794700) is 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VEPGIQVPBCRWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c1-2-3-4-17(5-9(10,11)12)7(18)6-14-8(13)16-15-6/h2-5H2,1H3,(H3,13,14,15,16).
What are the key properties of 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 265.24 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62794700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).