4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

C17H14F3N5O2 — CID 126645654

IUPAC4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCN(C(=O)c1ccc(N)cc1)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N5O2/c1-24(15(26)11-2-4-12(21)5-3-11)16-22-10-25(23-16)13-6-8-14(9-7-13)27-17(18,19)20/h2-10H,21H2,1H3
InChIKeyUGJSFYBZKFSOAG-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.02
Rot. Bonds4

About 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 126645654) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID126645654
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCN(C(=O)c1ccc(N)cc1)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H14F3N5O2/c1-24(15(26)11-2-4-12(21)5-3-11)16-22-10-25(23-16)13-6-8-14(9-7-13)27-17(18,19)20/h2-10H,21H2,1H3
InChIKeyUGJSFYBZKFSOAG-UHFFFAOYSA-N
XLogP3.02
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 126645654) is 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is CN(C(=O)c1ccc(N)cc1)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is UGJSFYBZKFSOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-24(15(26)11-2-4-12(21)5-3-11)16-22-10-25(23-16)13-6-8-14(9-7-13)27-17(18,19)20/h2-10H,21H2,1H3.
What are the key properties of 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 377.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 126645654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).