1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one

C21H16Cl2N4O2 — CID 167871523

IUPAC1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
SMILESCc1nc(C(=O)N2CC3CCC(=O)c4cccc2c43)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H16Cl2N4O2/c1-11-24-20(25-27(11)19-14(22)5-3-6-15(19)23)21(29)26-10-12-8-9-17(28)13-4-2-7-16(26)18(12)13/h2-7,12H,8-10H2,1H3
InChIKeyOCUQXUKUZCFGLG-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.60
Rot. Bonds2

About 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one

1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one (PubChem CID 167871523) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one.

Molecular Properties

Compound Name1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
PubChem CID167871523
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
SMILESCc1nc(C(=O)N2CC3CCC(=O)c4cccc2c43)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H16Cl2N4O2/c1-11-24-20(25-27(11)19-14(22)5-3-6-15(19)23)21(29)26-10-12-8-9-17(28)13-4-2-7-16(26)18(12)13/h2-7,12H,8-10H2,1H3
InChIKeyOCUQXUKUZCFGLG-UHFFFAOYSA-N
XLogP4.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The IUPAC name of 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one (CID 167871523) is 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one.
What is the SMILES notation for 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The canonical SMILES for 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one is Cc1nc(C(=O)N2CC3CCC(=O)c4cccc2c43)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The InChIKey is OCUQXUKUZCFGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-11-24-20(25-27(11)19-14(22)5-3-6-15(19)23)21(29)26-10-12-8-9-17(28)13-4-2-7-16(26)18(12)13/h2-7,12H,8-10H2,1H3.
What are the key properties of 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one has a molecular weight of 427.29 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one is sourced from PubChem (CID 167871523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).