7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C14H11Cl2N5O — CID 171774944

IUPAC7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4ncn[nH]4)c23)CCN1
InChIInChI=1S/C14H11Cl2N5O/c15-8-3-7(14-18-5-19-21-14)11-6-4-10(22)17-2-1-9(6)20-13(11)12(8)16/h3,5,20H,1-2,4H2,(H,17,22)(H,18,19,21)
InChIKeyRWEYJRGKJXNYNR-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.47
Rot. Bonds1

About 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774944) has the molecular formula C14H11Cl2N5O and a molecular weight of 336.18 g/mol. Its IUPAC name is 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774944
Molecular FormulaC14H11Cl2N5O
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESO=C1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4ncn[nH]4)c23)CCN1
InChIInChI=1S/C14H11Cl2N5O/c15-8-3-7(14-18-5-19-21-14)11-6-4-10(22)17-2-1-9(6)20-13(11)12(8)16/h3,5,20H,1-2,4H2,(H,17,22)(H,18,19,21)
InChIKeyRWEYJRGKJXNYNR-UHFFFAOYSA-N
XLogP2.47
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(1H-1,2,4-triazol-3-yl)methanone
CID 169197270
7,8-dichloro-10-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774858
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774974
7,8-dichloro-10-(1-methylpyrazol-3-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775010
7,8-dichloro-10-(1H-pyrazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775111
8-chloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171821205

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774944) is 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is O=C1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4ncn[nH]4)c23)CCN1.
What is the InChIKey of 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is RWEYJRGKJXNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O/c15-8-3-7(14-18-5-19-21-14)11-6-4-10(22)17-2-1-9(6)20-13(11)12(8)16/h3,5,20H,1-2,4H2,(H,17,22)(H,18,19,21).
What are the key properties of 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 336.18 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(1H-1,2,4-triazol-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).