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

C18H15F3N4O2S — CID 55507813

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)10-27-15-4-2-1-3-14(15)24-16(26)13-7-5-12(6-8-13)9-28-17-22-11-23-25-17/h1-8,11H,9-10H2,(H,24,26)(H,22,23,25)
InChIKeyKHBWSCPZEVBOCU-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.29
Rot. Bonds7

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

4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide (PubChem CID 55507813) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
PubChem CID55507813
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESO=C(Nc1ccccc1OCC(F)(F)F)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)10-27-15-4-2-1-3-14(15)24-16(26)13-7-5-12(6-8-13)9-28-17-22-11-23-25-17/h1-8,11H,9-10H2,(H,24,26)(H,22,23,25)
InChIKeyKHBWSCPZEVBOCU-UHFFFAOYSA-N
XLogP4.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209872
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9360079
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
6-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 41369460
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide (CID 55507813) is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide is O=C(Nc1ccccc1OCC(F)(F)F)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The InChIKey is KHBWSCPZEVBOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)10-27-15-4-2-1-3-14(15)24-16(26)13-7-5-12(6-8-13)9-28-17-22-11-23-25-17/h1-8,11H,9-10H2,(H,24,26)(H,22,23,25).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide has a molecular weight of 408.41 g/mol, XLogP of 4.29, 7 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-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 55507813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).