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

C17H14F3N5OS — CID 7845343

IUPAC4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESNn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-24-16(25(15)21)27-10-11-6-8-12(9-7-11)14(26)22-13-4-2-1-3-5-13/h1-9H,10,21H2,(H,22,26)
InChIKeyBCPUAPBAIPOLNR-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.56
Rot. Bonds5

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

4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 7845343) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID7845343
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESNn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-24-16(25(15)21)27-10-11-6-8-12(9-7-11)14(26)22-13-4-2-1-3-5-13/h1-9H,10,21H2,(H,22,26)
InChIKeyBCPUAPBAIPOLNR-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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Related Compounds

3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 55860927
4-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578043
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7570194
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7760139
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (CID 7845343) is 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is Nn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is BCPUAPBAIPOLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-24-16(25(15)21)27-10-11-6-8-12(9-7-11)14(26)22-13-4-2-1-3-5-13/h1-9H,10,21H2,(H,22,26).
What are the key properties of 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[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 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 7845343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).