3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile

C29H19ClN10 — CID 10143705

IUPAC3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile
SMILESCn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1cccc(C#N)c1
InChIInChI=1S/C29H19ClN10/c1-38-17-32-16-25(38)27(39-11-10-33-28(39)21-6-2-4-18(12-21)15-31)20-8-9-24-23(14-20)26(19-5-3-7-22(30)13-19)34-29-35-36-37-40(24)29/h2-14,16-17,27H,1H3
InChIKeyHZWGQKNPLTYBDH-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.10
Rot. Bonds5

About 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile

3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile (PubChem CID 10143705) has the molecular formula C29H19ClN10 and a molecular weight of 542.99 g/mol. Its IUPAC name is 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile
PubChem CID10143705
Molecular FormulaC29H19ClN10
Molecular Weight542.99 g/mol
Exact Mass542.15
IUPAC Name3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile
SMILESCn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1cccc(C#N)c1
InChIInChI=1S/C29H19ClN10/c1-38-17-32-16-25(38)27(39-11-10-33-28(39)21-6-2-4-18(12-21)15-31)20-8-9-24-23(14-20)26(19-5-3-7-22(30)13-19)34-29-35-36-37-40(24)29/h2-14,16-17,27H,1H3
InChIKeyHZWGQKNPLTYBDH-UHFFFAOYSA-N
XLogP5.10
TPSA115.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-((N-(2-tetrazol-5-yl-6-chlorobenzyl)-5-indolyl)methyl)-5,7-dimethyl-2-ethyl-3H-imidazo(4,5-b)pyridine
CID 192345
(4-chlorophenyl)(5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl)(1-methyl-1H-imidazol-5-yl)methanamine
CID 9848861
5-(3-Chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline
CID 10229664
3-(1-Methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137640338
8-Chloro-1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-2-[(4-methyltriazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 142423813
(4-Chlorophenyl)-[5-(3-chlorophenyl)imidazo[1,2-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
CID 9805907
(4-chlorophenyl)(5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl)(1-methyl-1H-imidazol-5-yl)methanamine
CID 9935716
5-(3-Chlorophenyl)-7-[[2-(4-fluorophenyl)imidazol-1-yl]-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinazoline
CID 10119478
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanamine
CID 10164355
3-Chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
CID 11744670
5-(3-Chlorophenyl)-7-[(2-ethylimidazol-1-yl)-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinazoline
CID 16724266
7-(2-Chloro-4,6-dimethylphenyl)-4-methyl-3-[(2-phenylpyrrolidin-1-yl)methyl]-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
CID 20780049

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
The IUPAC name of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile (CID 10143705) is 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
The canonical SMILES for 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile is Cn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
The InChIKey is HZWGQKNPLTYBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN10/c1-38-17-32-16-25(38)27(39-11-10-33-28(39)21-6-2-4-18(12-21)15-31)20-8-9-24-23(14-20)26(19-5-3-7-22(30)13-19)34-29-35-36-37-40(24)29/h2-14,16-17,27H,1H3.
What are the key properties of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile has a molecular weight of 542.99 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 10143705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).