2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile

C17H14Cl2N6 — CID 45268071

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile
SMILESCn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H14Cl2N6/c1-24-17(21-22-23-24)11-25(10-13-4-2-3-5-15(13)18)14-7-6-12(9-20)16(19)8-14/h2-8H,10-11H2,1H3
InChIKeySHMCTJHIHNSMLH-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.60
Rot. Bonds5

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

2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile (PubChem CID 45268071) has the molecular formula C17H14Cl2N6 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile
PubChem CID45268071
Molecular FormulaC17H14Cl2N6
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile
SMILESCn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H14Cl2N6/c1-24-17(21-22-23-24)11-25(10-13-4-2-3-5-15(13)18)14-7-6-12(9-20)16(19)8-14/h2-8H,10-11H2,1H3
InChIKeySHMCTJHIHNSMLH-UHFFFAOYSA-N
XLogP3.60
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.60
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
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
(S)-2-chloro-4-((cyclobutylmethyl)(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)benzonitrile
CID 45267222
(R)-2-chloro-4-((cyclobutylmethyl)(3-methyl-1-(1-methyl-1H-tetrazol-5-yl)butyl)amino)benzonitrile
CID 45267223

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile (CID 45268071) is 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile is Cn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile?
The InChIKey is SHMCTJHIHNSMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6/c1-24-17(21-22-23-24)11-25(10-13-4-2-3-5-15(13)18)14-7-6-12(9-20)16(19)8-14/h2-8H,10-11H2,1H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(1-methyltetrazol-5-yl)methyl]amino]benzonitrile has a molecular weight of 373.25 g/mol, XLogP of 3.60, 5 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-methyltetrazol-5-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 45268071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).