2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile

C20H20Cl2N6 — CID 45268078

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile
SMILESCC(c1nnnn1C(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H20Cl2N6/c1-13(2)28-20(24-25-26-28)14(3)27(12-16-6-4-5-7-18(16)21)17-9-8-15(11-23)19(22)10-17/h4-10,13-14H,12H2,1-3H3
InChIKeyZYOLWNDWLWOCNQ-UHFFFAOYSA-N
MW415.33 g/mol
LogP5.20
Rot. Bonds6

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile (PubChem CID 45268078) has the molecular formula C20H20Cl2N6 and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile
PubChem CID45268078
Molecular FormulaC20H20Cl2N6
Molecular Weight415.33 g/mol
Exact Mass414.11
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile
SMILESCC(c1nnnn1C(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H20Cl2N6/c1-13(2)28-20(24-25-26-28)14(3)27(12-16-6-4-5-7-18(16)21)17-9-8-15(11-23)19(22)10-17/h4-10,13-14H,12H2,1-3H3
InChIKeyZYOLWNDWLWOCNQ-UHFFFAOYSA-N
XLogP5.20
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44251621
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45268083
4-((2-chlorobenzyl)(1-(1-ethyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45271451
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45273222
4-((2-chlorobenzyl)(1-(1-methyl-1H-tetrazol-5-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273223
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273230
1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
4-[[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 649837
1-(3-Chloro-phenyl)-4-[1-(1-isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 651221
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44186997
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 44186998

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile (CID 45268078) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile is CC(c1nnnn1C(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile?
The InChIKey is ZYOLWNDWLWOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6/c1-13(2)28-20(24-25-26-28)14(3)27(12-16-6-4-5-7-18(16)21)17-9-8-15(11-23)19(22)10-17/h4-10,13-14H,12H2,1-3H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile has a molecular weight of 415.33 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-propan-2-yltetrazol-5-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45268078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).