4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide

C17H13F3N4O2S — CID 38209872

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)26-14-3-1-2-13(8-14)23-15(25)12-6-4-11(5-7-12)9-27-16-21-10-22-24-16/h1-8,10H,9H2,(H,23,25)(H,21,22,24)
InChIKeyBPOKJWIBBOVNKQ-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.25
Rot. Bonds6

About 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide

4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 38209872) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID38209872
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)26-14-3-1-2-13(8-14)23-15(25)12-6-4-11(5-7-12)9-27-16-21-10-22-24-16/h1-8,10H,9H2,(H,23,25)(H,21,22,24)
InChIKeyBPOKJWIBBOVNKQ-UHFFFAOYSA-N
XLogP4.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55507813
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 171320799
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide;dihydrochloride
CID 165436568
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56521806
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55332136
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
CID 55342261

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 38209872) is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is BPOKJWIBBOVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-17(19,20)26-14-3-1-2-13(8-14)23-15(25)12-6-4-11(5-7-12)9-27-16-21-10-22-24-16/h1-8,10H,9H2,(H,23,25)(H,21,22,24).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 394.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 38209872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).