4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile

C17H18F3N5O2S — CID 71859789

IUPAC4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile
SMILESCCn1cnnc1C1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N5O2S/c1-2-24-11-22-23-16(24)12-5-7-25(8-6-12)28(26,27)14-4-3-13(10-21)15(9-14)17(18,19)20/h3-4,9,11-12H,2,5-8H2,1H3
InChIKeyPNCGWKWWCQKDMT-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.76
Rot. Bonds4

About 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile

4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile (PubChem CID 71859789) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile
PubChem CID71859789
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile
SMILESCCn1cnnc1C1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N5O2S/c1-2-24-11-22-23-16(24)12-5-7-25(8-6-12)28(26,27)14-4-3-13(10-21)15(9-14)17(18,19)20/h3-4,9,11-12H,2,5-8H2,1H3
InChIKeyPNCGWKWWCQKDMT-UHFFFAOYSA-N
XLogP2.76
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile (CID 71859789) is 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile is CCn1cnnc1C1CCN(S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is PNCGWKWWCQKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-2-24-11-22-23-16(24)12-5-7-25(8-6-12)28(26,27)14-4-3-13(10-21)15(9-14)17(18,19)20/h3-4,9,11-12H,2,5-8H2,1H3.
What are the key properties of 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile?
4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 413.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71859789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).