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

C6H8F3N5O — CID 63227377

IUPAC3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCC(F)(F)F)n1
InChIInChI=1S/C6H8F3N5O/c7-6(8,9)1-2-11-4(15)3-12-5(10)14-13-3/h1-2H2,(H,11,15)(H3,10,12,13,14)
InChIKeyADAGNJPUGHMGQC-UHFFFAOYSA-N
MW223.16 g/mol
LogP0.07
Rot. Bonds3

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

3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 63227377) has the molecular formula C6H8F3N5O and a molecular weight of 223.16 g/mol. Its IUPAC name is 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID63227377
Molecular FormulaC6H8F3N5O
Molecular Weight223.16 g/mol
Exact Mass223.07
IUPAC Name3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCC(F)(F)F)n1
InChIInChI=1S/C6H8F3N5O/c7-6(8,9)1-2-11-4(15)3-12-5(10)14-13-3/h1-2H2,(H,11,15)(H3,10,12,13,14)
InChIKeyADAGNJPUGHMGQC-UHFFFAOYSA-N
XLogP0.07
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide (CID 63227377) is 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCCC(F)(F)F)n1.
What is the InChIKey of 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ADAGNJPUGHMGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N5O/c7-6(8,9)1-2-11-4(15)3-12-5(10)14-13-3/h1-2H2,(H,11,15)(H3,10,12,13,14).
What are the key properties of 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 223.16 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 63227377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).