3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

C17H14F3N5OS — CID 55860927

IUPAC3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESNn1c(SCc2cccc(C(=O)Nc3ccccc3)c2)nnc1C(F)(F)F
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-24-16(25(15)21)27-10-11-5-4-6-12(9-11)14(26)22-13-7-2-1-3-8-13/h1-9H,10,21H2,(H,22,26)
InChIKeyITWOUTOWRSPOJU-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.56
Rot. Bonds5

About 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 55860927) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID55860927
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESNn1c(SCc2cccc(C(=O)Nc3ccccc3)c2)nnc1C(F)(F)F
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-24-16(25(15)21)27-10-11-5-4-6-12(9-11)14(26)22-13-7-2-1-3-8-13/h1-9H,10,21H2,(H,22,26)
InChIKeyITWOUTOWRSPOJU-UHFFFAOYSA-N
XLogP3.56
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (CID 55860927) is 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is Nn1c(SCc2cccc(C(=O)Nc3ccccc3)c2)nnc1C(F)(F)F.
What is the InChIKey of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is ITWOUTOWRSPOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-24-16(25(15)21)27-10-11-5-4-6-12(9-11)14(26)22-13-7-2-1-3-8-13/h1-9H,10,21H2,(H,22,26).
What are the key properties of 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 393.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 55860927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).