5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

C12H11F3N4O3 — CID 174597828

IUPAC5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)nc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N4O.C2HF3O2/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6H,1H3,(H2,11,15);(H,6,7)
InChIKeyTYNZDWUROXVDMP-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.31
Rot. Bonds2

About 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 174597828) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID174597828
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)nc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N4O.C2HF3O2/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6H,1H3,(H2,11,15);(H,6,7)
InChIKeyTYNZDWUROXVDMP-UHFFFAOYSA-N
XLogP1.31
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 174597828) is 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccccc2)nc1C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TYNZDWUROXVDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O.C2HF3O2/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6H,1H3,(H2,11,15);(H,6,7).
What are the key properties of 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 316.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174597828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).