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

C10H16F3N5O — CID 62793677

IUPAC3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C10H16F3N5O/c1-3-6(4-2)18(5-10(11,12)13)8(19)7-15-9(14)17-16-7/h6H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKeyYWXKETSSLMLTDZ-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.58
Rot. Bonds5

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

3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62793677) has the molecular formula C10H16F3N5O and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62793677
Molecular FormulaC10H16F3N5O
Molecular Weight279.27 g/mol
Exact Mass279.13
IUPAC Name3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C10H16F3N5O/c1-3-6(4-2)18(5-10(11,12)13)8(19)7-15-9(14)17-16-7/h6H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKeyYWXKETSSLMLTDZ-UHFFFAOYSA-N
XLogP1.58
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide (CID 62793677) is 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is CCC(CC)N(CC(F)(F)F)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YWXKETSSLMLTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O/c1-3-6(4-2)18(5-10(11,12)13)8(19)7-15-9(14)17-16-7/h6H,3-5H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 279.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62793677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).