4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C27H25N5O2S2 — CID 2382052

IUPAC4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H25N5O2S2/c28-19-21-12-14-22(15-13-21)20-35-27-30-29-26(32(27)24-9-3-1-4-10-24)23-8-7-11-25(18-23)36(33,34)31-16-5-2-6-17-31/h1,3-4,7-15,18H,2,5-6,16-17,20H2
InChIKeyVQYCSTTYAJTMKC-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.27
Rot. Bonds7

About 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2382052) has the molecular formula C27H25N5O2S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2382052
Molecular FormulaC27H25N5O2S2
Molecular Weight515.66 g/mol
Exact Mass515.14
IUPAC Name4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H25N5O2S2/c28-19-21-12-14-22(15-13-21)20-35-27-30-29-26(32(27)24-9-3-1-4-10-24)23-8-7-11-25(18-23)36(33,34)31-16-5-2-6-17-31/h1,3-4,7-15,18H,2,5-6,16-17,20H2
InChIKeyVQYCSTTYAJTMKC-UHFFFAOYSA-N
XLogP5.27
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2382052) is 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is VQYCSTTYAJTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S2/c28-19-21-12-14-22(15-13-21)20-35-27-30-29-26(32(27)24-9-3-1-4-10-24)23-8-7-11-25(18-23)36(33,34)31-16-5-2-6-17-31/h1,3-4,7-15,18H,2,5-6,16-17,20H2.
What are the key properties of 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 515.66 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2382052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).