9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

C16H16ClN5O3 — CID 135693903

IUPAC9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)cc(Cl)c1OC
InChIInChI=1S/C16H16ClN5O3/c1-24-12-7-8(6-9(17)15(12)25-2)14-13-10(4-3-5-11(13)23)18-16-19-20-21-22(14)16/h6-7,14H,3-5H2,1-2H3,(H,18,19,21)
InChIKeyCTIZTGSHAIEBKB-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.37
Rot. Bonds3

About 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one

9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135693903) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID135693903
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)cc(Cl)c1OC
InChIInChI=1S/C16H16ClN5O3/c1-24-12-7-8(6-9(17)15(12)25-2)14-13-10(4-3-5-11(13)23)18-16-19-20-21-22(14)16/h6-7,14H,3-5H2,1-2H3,(H,18,19,21)
InChIKeyCTIZTGSHAIEBKB-UHFFFAOYSA-N
XLogP2.37
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826647
9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826683
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
(9R)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 734969
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
2-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4888373
(9S)-2-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772321
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1406076
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211
2-(2-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822982
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one (CID 135693903) is 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CCCC3=O)Nc3nnnn32)cc(Cl)c1OC.
What is the InChIKey of 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is CTIZTGSHAIEBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-24-12-7-8(6-9(17)15(12)25-2)14-13-10(4-3-5-11(13)23)18-16-19-20-21-22(14)16/h6-7,14H,3-5H2,1-2H3,(H,18,19,21).
What are the key properties of 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one?
9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 361.79 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).