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

C18H16Cl2N6 — CID 45273222

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile
SMILESCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H16Cl2N6/c1-12(18-22-23-24-25(18)2)26(11-14-5-3-4-6-16(14)19)15-8-7-13(10-21)17(20)9-15/h3-9,12H,11H2,1-2H3
InChIKeyQGWBVZWPJNPMJP-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.16
Rot. Bonds5

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

2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile (PubChem CID 45273222) has the molecular formula C18H16Cl2N6 and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile
PubChem CID45273222
Molecular FormulaC18H16Cl2N6
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile
SMILESCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H16Cl2N6/c1-12(18-22-23-24-25(18)2)26(11-14-5-3-4-6-16(14)19)15-8-7-13(10-21)17(20)9-15/h3-9,12H,11H2,1-2H3
InChIKeyQGWBVZWPJNPMJP-UHFFFAOYSA-N
XLogP4.16
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile (CID 45273222) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile is CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile?
The InChIKey is QGWBVZWPJNPMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6/c1-12(18-22-23-24-25(18)2)26(11-14-5-3-4-6-16(14)19)15-8-7-13(10-21)17(20)9-15/h3-9,12H,11H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile has a molecular weight of 387.27 g/mol, XLogP of 4.16, 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-(1-methyltetrazol-5-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45273222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).