4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile

C27H18ClN7O — CID 16724146

IUPAC4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C(O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1
InChIInChI=1S/C27H18ClN7O/c28-21-3-1-2-19(10-21)22-12-26-31-32-33-35(26)24-9-8-20(11-23(22)24)27(36)25-14-30-16-34(25)15-18-6-4-17(13-29)5-7-18/h1-12,14,16,27,36H,15H2
InChIKeyMPLPDZAVWNUZBT-UHFFFAOYSA-N
MW491.94 g/mol
LogP4.80
Rot. Bonds5

About 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 16724146) has the molecular formula C27H18ClN7O and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID16724146
Molecular FormulaC27H18ClN7O
Molecular Weight491.94 g/mol
Exact Mass491.13
IUPAC Name4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C(O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1
InChIInChI=1S/C27H18ClN7O/c28-21-3-1-2-19(10-21)22-12-26-31-32-33-35(26)24-9-8-20(11-23(22)24)27(36)25-14-30-16-34(25)15-18-6-4-17(13-29)5-7-18/h1-12,14,16,27,36H,15H2
InChIKeyMPLPDZAVWNUZBT-UHFFFAOYSA-N
XLogP4.80
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile (CID 16724146) is 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2C(O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1.
What is the InChIKey of 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is MPLPDZAVWNUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN7O/c28-21-3-1-2-19(10-21)22-12-26-31-32-33-35(26)24-9-8-20(11-23(22)24)27(36)25-14-30-16-34(25)15-18-6-4-17(13-29)5-7-18/h1-12,14,16,27,36H,15H2.
What are the key properties of 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 491.94 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 16724146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).