2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile

C13H11ClN6 — CID 17417341

IUPAC2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile
SMILESN#CCCC(C#N)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN6/c14-12-5-3-11(4-6-12)13-17-19-20(18-13)9-10(8-16)2-1-7-15/h3-6,10H,1-2,9H2
InChIKeyXFINFNRUGXOCJE-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.44
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile

2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile (PubChem CID 17417341) has the molecular formula C13H11ClN6 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile
PubChem CID17417341
Molecular FormulaC13H11ClN6
Molecular Weight286.73 g/mol
Exact Mass286.07
IUPAC Name2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile
SMILESN#CCCC(C#N)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN6/c14-12-5-3-11(4-6-12)13-17-19-20(18-13)9-10(8-16)2-1-7-15/h3-6,10H,1-2,9H2
InChIKeyXFINFNRUGXOCJE-UHFFFAOYSA-N
XLogP2.44
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile?
The IUPAC name of 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile (CID 17417341) is 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile?
The canonical SMILES for 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile is N#CCCC(C#N)Cn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile?
The InChIKey is XFINFNRUGXOCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6/c14-12-5-3-11(4-6-12)13-17-19-20(18-13)9-10(8-16)2-1-7-15/h3-6,10H,1-2,9H2.
What are the key properties of 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile?
2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile has a molecular weight of 286.73 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]pentanedinitrile is sourced from PubChem (CID 17417341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).