2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C15H12F3N5OS — CID 1499300

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESNn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(F)(F)F
InChIInChI=1S/C15H12F3N5OS/c16-15(17,18)13-21-22-14(23(13)19)25-8-12(24)20-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,19H2,(H,20,24)
InChIKeyXJTZJAQXPJAPGF-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.89
Rot. Bonds4

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 1499300) has the molecular formula C15H12F3N5OS and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID1499300
Molecular FormulaC15H12F3N5OS
Molecular Weight367.36 g/mol
Exact Mass367.07
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESNn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(F)(F)F
InChIInChI=1S/C15H12F3N5OS/c16-15(17,18)13-21-22-14(23(13)19)25-8-12(24)20-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,19H2,(H,20,24)
InChIKeyXJTZJAQXPJAPGF-UHFFFAOYSA-N
XLogP2.89
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 1499300) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is Nn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is XJTZJAQXPJAPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5OS/c16-15(17,18)13-21-22-14(23(13)19)25-8-12(24)20-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,19H2,(H,20,24).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 367.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 1499300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).