N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

C9H12F3N5O3 — CID 146314102

IUPACN-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncnc1NC(=O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N5O.C2HF3O2/c1-12-7(9-4-10-12)11-6(13)5-2-8-3-5;3-2(4,5)1(6)7/h4-5,8H,2-3H2,1H3,(H,9,10,11,13);(H,6,7)
InChIKeyJKHYFBDXLPRRQB-UHFFFAOYSA-N
MW295.22 g/mol
LogP-0.39
Rot. Bonds2

About N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146314102) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146314102
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC NameN-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncnc1NC(=O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N5O.C2HF3O2/c1-12-7(9-4-10-12)11-6(13)5-2-8-3-5;3-2(4,5)1(6)7/h4-5,8H,2-3H2,1H3,(H,9,10,11,13);(H,6,7)
InChIKeyJKHYFBDXLPRRQB-UHFFFAOYSA-N
XLogP-0.39
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 146314102) is N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1ncnc1NC(=O)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JKHYFBDXLPRRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O.C2HF3O2/c1-12-7(9-4-10-12)11-6(13)5-2-8-3-5;3-2(4,5)1(6)7/h4-5,8H,2-3H2,1H3,(H,9,10,11,13);(H,6,7).
What are the key properties of N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 295.22 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,2,4-triazol-3-yl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146314102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).