5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide

C5H5F3N4O2 — CID 139453541

IUPAC5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NOC(F)(F)F)n[nH]1
InChIInChI=1S/C5H5F3N4O2/c1-2-9-3(11-10-2)4(13)12-14-5(6,7)8/h1H3,(H,12,13)(H,9,10,11)
InChIKeyOFRDUEHFBGESNM-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.29
Rot. Bonds2

About 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide

5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 139453541) has the molecular formula C5H5F3N4O2 and a molecular weight of 210.11 g/mol. Its IUPAC name is 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide
PubChem CID139453541
Molecular FormulaC5H5F3N4O2
Molecular Weight210.11 g/mol
Exact Mass210.04
IUPAC Name5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NOC(F)(F)F)n[nH]1
InChIInChI=1S/C5H5F3N4O2/c1-2-9-3(11-10-2)4(13)12-14-5(6,7)8/h1H3,(H,12,13)(H,9,10,11)
InChIKeyOFRDUEHFBGESNM-UHFFFAOYSA-N
XLogP0.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide (CID 139453541) is 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NOC(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is OFRDUEHFBGESNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O2/c1-2-9-3(11-10-2)4(13)12-14-5(6,7)8/h1H3,(H,12,13)(H,9,10,11).
What are the key properties of 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide?
5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 210.11 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(trifluoromethoxy)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139453541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).