3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile

C20H19ClN6 — CID 166244207

IUPAC3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2CCN(Cc3ccc(Cl)cc3-n3cncn3)C2)c1
InChIInChI=1S/C20H19ClN6/c21-17-5-4-16(20(9-17)27-14-23-13-24-27)11-26-7-6-19(12-26)25-18-3-1-2-15(8-18)10-22/h1-5,8-9,13-14,19,25H,6-7,11-12H2
InChIKeySJFGBPCJGOBEEF-UHFFFAOYSA-N
MW378.87 g/mol
LogP3.48
Rot. Bonds5

About 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile

3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 166244207) has the molecular formula C20H19ClN6 and a molecular weight of 378.87 g/mol. Its IUPAC name is 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID166244207
Molecular FormulaC20H19ClN6
Molecular Weight378.87 g/mol
Exact Mass378.14
IUPAC Name3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2CCN(Cc3ccc(Cl)cc3-n3cncn3)C2)c1
InChIInChI=1S/C20H19ClN6/c21-17-5-4-16(20(9-17)27-14-23-13-24-27)11-26-7-6-19(12-26)25-18-3-1-2-15(8-18)10-22/h1-5,8-9,13-14,19,25H,6-7,11-12H2
InChIKeySJFGBPCJGOBEEF-UHFFFAOYSA-N
XLogP3.48
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile (CID 166244207) is 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile is N#Cc1cccc(NC2CCN(Cc3ccc(Cl)cc3-n3cncn3)C2)c1.
What is the InChIKey of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is SJFGBPCJGOBEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6/c21-17-5-4-16(20(9-17)27-14-23-13-24-27)11-26-7-6-19(12-26)25-18-3-1-2-15(8-18)10-22/h1-5,8-9,13-14,19,25H,6-7,11-12H2.
What are the key properties of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile?
3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 378.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 166244207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).