4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile

C20H17N7 — CID 121378188

IUPAC4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2n[nH]c3ccc(-c4nc(N5CCCC5)n[nH]4)cc23)cc1
InChIInChI=1S/C20H17N7/c21-12-13-3-5-14(6-4-13)18-16-11-15(7-8-17(16)23-24-18)19-22-20(26-25-19)27-9-1-2-10-27/h3-8,11H,1-2,9-10H2,(H,23,24)(H,22,25,26)
InChIKeyCMPHCMLQTSNDCJ-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.49
Rot. Bonds3

About 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile

4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile (PubChem CID 121378188) has the molecular formula C20H17N7 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile
PubChem CID121378188
Molecular FormulaC20H17N7
Molecular Weight355.41 g/mol
Exact Mass355.15
IUPAC Name4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2n[nH]c3ccc(-c4nc(N5CCCC5)n[nH]4)cc23)cc1
InChIInChI=1S/C20H17N7/c21-12-13-3-5-14(6-4-13)18-16-11-15(7-8-17(16)23-24-18)19-22-20(26-25-19)27-9-1-2-10-27/h3-8,11H,1-2,9-10H2,(H,23,24)(H,22,25,26)
InChIKeyCMPHCMLQTSNDCJ-UHFFFAOYSA-N
XLogP3.49
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile (CID 121378188) is 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile is N#Cc1ccc(-c2n[nH]c3ccc(-c4nc(N5CCCC5)n[nH]4)cc23)cc1.
What is the InChIKey of 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile?
The InChIKey is CMPHCMLQTSNDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7/c21-12-13-3-5-14(6-4-13)18-16-11-15(7-8-17(16)23-24-18)19-22-20(26-25-19)27-9-1-2-10-27/h3-8,11H,1-2,9-10H2,(H,23,24)(H,22,25,26).
What are the key properties of 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile?
4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile has a molecular weight of 355.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzonitrile is sourced from PubChem (CID 121378188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).