4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C25H22F3N5OS — CID 42669655

IUPAC4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCn1c(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H22F3N5OS/c1-2-33-22(19-10-12-29-13-11-19)31-32-24(33)35-16-17-6-8-20(9-7-17)23(34)30-15-18-4-3-5-21(14-18)25(26,27)28/h3-14H,2,15-16H2,1H3,(H,30,34)
InChIKeyQPJRRCYHOGPLLK-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.60
Rot. Bonds8

About 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 42669655) has the molecular formula C25H22F3N5OS and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID42669655
Molecular FormulaC25H22F3N5OS
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCn1c(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H22F3N5OS/c1-2-33-22(19-10-12-29-13-11-19)31-32-24(33)35-16-17-6-8-20(9-7-17)23(34)30-15-18-4-3-5-21(14-18)25(26,27)28/h3-14H,2,15-16H2,1H3,(H,30,34)
InChIKeyQPJRRCYHOGPLLK-UHFFFAOYSA-N
XLogP5.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42810974
3-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 83288670
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
4-[[4-benzyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634825
N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810985
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 74246545
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33271416
3-(4-butoxyphenyl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19732592
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 42669655) is 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CCn1c(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is QPJRRCYHOGPLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5OS/c1-2-33-22(19-10-12-29-13-11-19)31-32-24(33)35-16-17-6-8-20(9-7-17)23(34)30-15-18-4-3-5-21(14-18)25(26,27)28/h3-14H,2,15-16H2,1H3,(H,30,34).
What are the key properties of 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 497.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 42669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).