2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide

C15H13F3N6OS2 — CID 23067357

IUPAC2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCc1csc(NC(=O)c2cc(Sc3nnc(C(F)(F)F)n3C)ccc2N)n1
InChIInChI=1S/C15H13F3N6OS2/c1-7-6-26-13(20-7)21-11(25)9-5-8(3-4-10(9)19)27-14-23-22-12(24(14)2)15(16,17)18/h3-6H,19H2,1-2H3,(H,20,21,25)
InChIKeyDHFWIADVUJHEGM-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.58
Rot. Bonds4

About 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide

2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide (PubChem CID 23067357) has the molecular formula C15H13F3N6OS2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide.

Molecular Properties

Compound Name2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide
PubChem CID23067357
Molecular FormulaC15H13F3N6OS2
Molecular Weight414.44 g/mol
Exact Mass414.05
IUPAC Name2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCc1csc(NC(=O)c2cc(Sc3nnc(C(F)(F)F)n3C)ccc2N)n1
InChIInChI=1S/C15H13F3N6OS2/c1-7-6-26-13(20-7)21-11(25)9-5-8(3-4-10(9)19)27-14-23-22-12(24(14)2)15(16,17)18/h3-6H,19H2,1-2H3,(H,20,21,25)
InChIKeyDHFWIADVUJHEGM-UHFFFAOYSA-N
XLogP3.58
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The IUPAC name of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide (CID 23067357) is 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide.
What is the SMILES notation for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The canonical SMILES for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide is Cc1csc(NC(=O)c2cc(Sc3nnc(C(F)(F)F)n3C)ccc2N)n1.
What is the InChIKey of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The InChIKey is DHFWIADVUJHEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6OS2/c1-7-6-26-13(20-7)21-11(25)9-5-8(3-4-10(9)19)27-14-23-22-12(24(14)2)15(16,17)18/h3-6H,19H2,1-2H3,(H,20,21,25).
What are the key properties of 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide?
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide has a molecular weight of 414.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]benzamide is sourced from PubChem (CID 23067357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).