4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile

C14H23N5O2S — CID 75443727

IUPAC4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)CCCC#N)C1
InChIInChI=1S/C14H23N5O2S/c1-12(2)19-11-16-17-14(19)13-6-5-8-18(10-13)22(20,21)9-4-3-7-15/h11-13H,3-6,8-10H2,1-2H3
InChIKeyCHWZDRJZGAXPDH-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.67
Rot. Bonds6

About 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile

4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile (PubChem CID 75443727) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile
PubChem CID75443727
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)CCCC#N)C1
InChIInChI=1S/C14H23N5O2S/c1-12(2)19-11-16-17-14(19)13-6-5-8-18(10-13)22(20,21)9-4-3-7-15/h11-13H,3-6,8-10H2,1-2H3
InChIKeyCHWZDRJZGAXPDH-UHFFFAOYSA-N
XLogP1.67
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile (CID 75443727) is 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile is CC(C)n1cnnc1C1CCCN(S(=O)(=O)CCCC#N)C1.
What is the InChIKey of 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile?
The InChIKey is CHWZDRJZGAXPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-12(2)19-11-16-17-14(19)13-6-5-8-18(10-13)22(20,21)9-4-3-7-15/h11-13H,3-6,8-10H2,1-2H3.
What are the key properties of 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile?
4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile has a molecular weight of 325.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 75443727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).