2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C16H14ClN3 — CID 82269902

IUPAC2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1ccc(-c2cc3nc4c(c(Cl)n3n2)CCC4)cc1
InChIInChI=1S/C16H14ClN3/c1-10-5-7-11(8-6-10)14-9-15-18-13-4-2-3-12(13)16(17)20(15)19-14/h5-9H,2-4H2,1H3
InChIKeyCEHWNVNQEASRKE-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.85
Rot. Bonds1

About 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 82269902) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID82269902
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1ccc(-c2cc3nc4c(c(Cl)n3n2)CCC4)cc1
InChIInChI=1S/C16H14ClN3/c1-10-5-7-11(8-6-10)14-9-15-18-13-4-2-3-12(13)16(17)20(15)19-14/h5-9H,2-4H2,1H3
InChIKeyCEHWNVNQEASRKE-UHFFFAOYSA-N
XLogP3.85
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 18524600
2-chloro-11-pyridin-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269909
2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269894
11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 1441157
6-chloro-5,7-dimethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 779831
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441230
9-chloro-3-(3,4-dichlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274820
2-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230100
8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 146588997
1-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidin-4-ol
CID 1441698
[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
CID 7440614
4-chloro-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 118037090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 82269902) is 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1ccc(-c2cc3nc4c(c(Cl)n3n2)CCC4)cc1.
What is the InChIKey of 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is CEHWNVNQEASRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c1-10-5-7-11(8-6-10)14-9-15-18-13-4-2-3-12(13)16(17)20(15)19-14/h5-9H,2-4H2,1H3.
What are the key properties of 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 283.76 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 82269902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).