4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C17H18ClN5 — CID 75442252

IUPAC4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C17H18ClN5/c18-14-2-1-13(10-19)16(9-14)22-7-5-12(6-8-22)17-21-20-11-23(17)15-3-4-15/h1-2,9,11-12,15H,3-8H2
InChIKeyXYWLXRXWYIDNDZ-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.52
Rot. Bonds3

About 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 75442252) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID75442252
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C17H18ClN5/c18-14-2-1-13(10-19)16(9-14)22-7-5-12(6-8-22)17-21-20-11-23(17)15-3-4-15/h1-2,9,11-12,15H,3-8H2
InChIKeyXYWLXRXWYIDNDZ-UHFFFAOYSA-N
XLogP3.52
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 75442252) is 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is N#Cc1ccc(Cl)cc1N1CCC(c2nncn2C2CC2)CC1.
What is the InChIKey of 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is XYWLXRXWYIDNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c18-14-2-1-13(10-19)16(9-14)22-7-5-12(6-8-22)17-21-20-11-23(17)15-3-4-15/h1-2,9,11-12,15H,3-8H2.
What are the key properties of 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 75442252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).