4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C14H12ClN5 — CID 103317209

IUPAC4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESClc1cccc(-c2nc3ncc4c(n3n2)CCNC4)c1
InChIInChI=1S/C14H12ClN5/c15-11-3-1-2-9(6-11)13-18-14-17-8-10-7-16-5-4-12(10)20(14)19-13/h1-3,6,8,16H,4-5,7H2
InChIKeyJPCDHDYQNZUNDU-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.09
Rot. Bonds1

About 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 103317209) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID103317209
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESClc1cccc(-c2nc3ncc4c(n3n2)CCNC4)c1
InChIInChI=1S/C14H12ClN5/c15-11-3-1-2-9(6-11)13-18-14-17-8-10-7-16-5-4-12(10)20(14)19-13/h1-3,6,8,16H,4-5,7H2
InChIKeyJPCDHDYQNZUNDU-UHFFFAOYSA-N
XLogP2.09
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-amine
CID 82481023
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-8-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
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3-(3-chlorophenyl)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
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2-(3-chlorophenyl)-1-(4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)ethanone
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5-bromo-4-pyridin-4-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
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2-(3-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 121249668
3-benzyl-1-(3-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587639
4-(3-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 103317209) is 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Clc1cccc(-c2nc3ncc4c(n3n2)CCNC4)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is JPCDHDYQNZUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c15-11-3-1-2-9(6-11)13-18-14-17-8-10-7-16-5-4-12(10)20(14)19-13/h1-3,6,8,16H,4-5,7H2.
What are the key properties of 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 285.74 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 103317209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).