4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile

C14H15N5O2S — CID 52813373

IUPAC4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1
InChIInChI=1S/C14H15N5O2S/c15-9-12-1-3-14(4-2-12)22(20,21)18-7-5-13(6-8-18)19-11-16-10-17-19/h1-4,10-11,13H,5-8H2
InChIKeyKTSTZMHRUQQLGL-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.18
Rot. Bonds3

About 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile

4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 52813373) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID52813373
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1
InChIInChI=1S/C14H15N5O2S/c15-9-12-1-3-14(4-2-12)22(20,21)18-7-5-13(6-8-18)19-11-16-10-17-19/h1-4,10-11,13H,5-8H2
InChIKeyKTSTZMHRUQQLGL-UHFFFAOYSA-N
XLogP1.18
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 52813373) is 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1.
What is the InChIKey of 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is KTSTZMHRUQQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c15-9-12-1-3-14(4-2-12)22(20,21)18-7-5-13(6-8-18)19-11-16-10-17-19/h1-4,10-11,13H,5-8H2.
What are the key properties of 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 317.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 52813373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).