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

C19H18Cl2N6 — CID 45273223

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile
SMILESCCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H18Cl2N6/c1-3-18(19-23-24-25-26(19)2)27(12-14-6-4-5-7-16(14)20)15-9-8-13(11-22)17(21)10-15/h4-10,18H,3,12H2,1-2H3
InChIKeyZQHAGKUWVXLULH-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.55
Rot. Bonds6

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

2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile (PubChem CID 45273223) has the molecular formula C19H18Cl2N6 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile
PubChem CID45273223
Molecular FormulaC19H18Cl2N6
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile
SMILESCCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H18Cl2N6/c1-3-18(19-23-24-25-26(19)2)27(12-14-6-4-5-7-16(14)20)15-9-8-13(11-22)17(21)10-15/h4-10,18H,3,12H2,1-2H3
InChIKeyZQHAGKUWVXLULH-UHFFFAOYSA-N
XLogP4.55
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.55
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)propyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile (CID 45273223) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile is CCC(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)propyl]amino]benzonitrile?
The InChIKey is ZQHAGKUWVXLULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6/c1-3-18(19-23-24-25-26(19)2)27(12-14-6-4-5-7-16(14)20)15-9-8-13(11-22)17(21)10-15/h4-10,18H,3,12H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methyltetrazol-5-yl)propyl]amino]benzonitrile has a molecular weight of 401.30 g/mol, XLogP of 4.55, 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-methyltetrazol-5-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 45273223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).