3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide

C11H10F3N5O2 — CID 116628641

IUPAC3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)NCc2ncn[nH]2)ccc1OC(F)(F)F
InChIInChI=1S/C11H10F3N5O2/c12-11(13,14)21-8-2-1-6(3-7(8)15)10(20)16-4-9-17-5-18-19-9/h1-3,5H,4,15H2,(H,16,20)(H,17,18,19)
InChIKeyNEFPBLSCZYRSKL-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.22
Rot. Bonds4

About 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide

3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide (PubChem CID 116628641) has the molecular formula C11H10F3N5O2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
PubChem CID116628641
Molecular FormulaC11H10F3N5O2
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC Name3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)NCc2ncn[nH]2)ccc1OC(F)(F)F
InChIInChI=1S/C11H10F3N5O2/c12-11(13,14)21-8-2-1-6(3-7(8)15)10(20)16-4-9-17-5-18-19-9/h1-3,5H,4,15H2,(H,16,20)(H,17,18,19)
InChIKeyNEFPBLSCZYRSKL-UHFFFAOYSA-N
XLogP1.22
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide (CID 116628641) is 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide is Nc1cc(C(=O)NCc2ncn[nH]2)ccc1OC(F)(F)F.
What is the InChIKey of 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is NEFPBLSCZYRSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2/c12-11(13,14)21-8-2-1-6(3-7(8)15)10(20)16-4-9-17-5-18-19-9/h1-3,5H,4,15H2,(H,16,20)(H,17,18,19).
What are the key properties of 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide?
3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 301.23 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 116628641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).