(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

C28H27F3N6OS — CID 83273519

IUPAC(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccccc2CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H27F3N6OS/c1-2-35-14-16-36(17-15-35)26(38)24-9-4-3-6-21(24)19-39-27-34-33-25(20-10-12-32-13-11-20)37(27)23-8-5-7-22(18-23)28(29,30)31/h3-13,18H,2,14-17,19H2,1H3
InChIKeyPNBYRGCWYHXHJP-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.42
Rot. Bonds7

About (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 83273519) has the molecular formula C28H27F3N6OS and a molecular weight of 552.63 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
PubChem CID83273519
Molecular FormulaC28H27F3N6OS
Molecular Weight552.63 g/mol
Exact Mass552.19
IUPAC Name(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccccc2CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H27F3N6OS/c1-2-35-14-16-36(17-15-35)26(38)24-9-4-3-6-21(24)19-39-27-34-33-25(20-10-12-32-13-11-20)37(27)23-8-5-7-22(18-23)28(29,30)31/h3-13,18H,2,14-17,19H2,1H3
InChIKeyPNBYRGCWYHXHJP-UHFFFAOYSA-N
XLogP5.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83286481
N-cyclopropyl-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83286670
[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3593734
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83274394
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 83275897
[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 91635459
N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83283967
N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3947166
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3455837
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4597742

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (CID 83273519) is (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is CCN1CCN(C(=O)c2ccccc2CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is PNBYRGCWYHXHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6OS/c1-2-35-14-16-36(17-15-35)26(38)24-9-4-3-6-21(24)19-39-27-34-33-25(20-10-12-32-13-11-20)37(27)23-8-5-7-22(18-23)28(29,30)31/h3-13,18H,2,14-17,19H2,1H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 552.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 83273519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).