3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile

C18H21N5 — CID 95110858

IUPAC3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)c1
InChIInChI=1S/C18H21N5/c19-10-13-3-1-4-14(9-13)11-23-8-2-5-16(12-23)18-20-17(21-22-18)15-6-7-15/h1,3-4,9,15-16H,2,5-8,11-12H2,(H,20,21,22)/t16-/m1/s1
InChIKeyUVMXTFQYHPOHTG-MRXNPFEDSA-N
MW307.40 g/mol
LogP2.93
Rot. Bonds4

About 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile

3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 95110858) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID95110858
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)c1
InChIInChI=1S/C18H21N5/c19-10-13-3-1-4-14(9-13)11-23-8-2-5-16(12-23)18-20-17(21-22-18)15-6-7-15/h1,3-4,9,15-16H,2,5-8,11-12H2,(H,20,21,22)/t16-/m1/s1
InChIKeyUVMXTFQYHPOHTG-MRXNPFEDSA-N
XLogP2.93
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (CID 95110858) is 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)c1.
What is the InChIKey of 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is UVMXTFQYHPOHTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N5/c19-10-13-3-1-4-14(9-13)11-23-8-2-5-16(12-23)18-20-17(21-22-18)15-6-7-15/h1,3-4,9,15-16H,2,5-8,11-12H2,(H,20,21,22)/t16-/m1/s1.
What are the key properties of 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95110858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).