2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

C21H22N6S — CID 25349641

IUPAC2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESC[C@H](c1nnc(Sc2ncccc2C#N)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H22N6S/c1-16(26-13-6-3-7-14-26)19-24-25-21(27(19)18-10-4-2-5-11-18)28-20-17(15-22)9-8-12-23-20/h2,4-5,8-12,16H,3,6-7,13-14H2,1H3/t16-/m1/s1
InChIKeyODTWKANARRTQIU-MRXNPFEDSA-N
MW390.52 g/mol
LogP4.23
Rot. Bonds5

About 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 25349641) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
PubChem CID25349641
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESC[C@H](c1nnc(Sc2ncccc2C#N)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H22N6S/c1-16(26-13-6-3-7-14-26)19-24-25-21(27(19)18-10-4-2-5-11-18)28-20-17(15-22)9-8-12-23-20/h2,4-5,8-12,16H,3,6-7,13-14H2,1H3/t16-/m1/s1
InChIKeyODTWKANARRTQIU-MRXNPFEDSA-N
XLogP4.23
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (CID 25349641) is 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is C[C@H](c1nnc(Sc2ncccc2C#N)n1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is ODTWKANARRTQIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6S/c1-16(26-13-6-3-7-14-26)19-24-25-21(27(19)18-10-4-2-5-11-18)28-20-17(15-22)9-8-12-23-20/h2,4-5,8-12,16H,3,6-7,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 390.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 25349641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).