3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

C25H30N6O — CID 142958116

IUPAC3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESC1=C\CC/C(OCCN2CCCCCC2)=C\C(c2n[nH]c3ccc(-c4ncn[nH]4)cc23)=C/1
InChIInChI=1S/C25H30N6O/c1-2-7-13-31(12-6-1)14-15-32-21-9-5-3-4-8-19(16-21)24-22-17-20(25-26-18-27-30-25)10-11-23(22)28-29-24/h3-4,8,10-11,16-18H,1-2,5-7,9,12-15H2,(H,28,29)(H,26,27,30)/b4-3-,19-8+,21-16+
InChIKeyNRHNBYDAFIEAPM-MCRPRACNSA-N
MW430.56 g/mol
LogP4.86
Rot. Bonds6

About 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 142958116) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Name3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID142958116
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESC1=C\CC/C(OCCN2CCCCCC2)=C\C(c2n[nH]c3ccc(-c4ncn[nH]4)cc23)=C/1
InChIInChI=1S/C25H30N6O/c1-2-7-13-31(12-6-1)14-15-32-21-9-5-3-4-8-19(16-21)24-22-17-20(25-26-18-27-30-25)10-11-23(22)28-29-24/h3-4,8,10-11,16-18H,1-2,5-7,9,12-15H2,(H,28,29)(H,26,27,30)/b4-3-,19-8+,21-16+
InChIKeyNRHNBYDAFIEAPM-MCRPRACNSA-N
XLogP4.86
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole with MolForge

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Related Compounds

3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 20789037
3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 22479813
(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide
CID 142958146
3-[6-[2-(azepan-1-yl)ethoxy]naphthalen-2-yl]-1H-indazole-5-carbonitrile
CID 68907889
3-(3-propoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 91128482
3-(3-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 21092512
3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]imidazolidine-2,4-dione
CID 11279829
N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine
CID 22479784
acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 142958156
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034791
4-[[3-[3-[6-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]morpholine
CID 11678075
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole
CID 137087811

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 142958116) is 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is C1=C\CC/C(OCCN2CCCCCC2)=C\C(c2n[nH]c3ccc(-c4ncn[nH]4)cc23)=C/1.
What is the InChIKey of 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is NRHNBYDAFIEAPM-MCRPRACNSA-N. The full InChI is InChI=1S/C25H30N6O/c1-2-7-13-31(12-6-1)14-15-32-21-9-5-3-4-8-19(16-21)24-22-17-20(25-26-18-27-30-25)10-11-23(22)28-29-24/h3-4,8,10-11,16-18H,1-2,5-7,9,12-15H2,(H,28,29)(H,26,27,30)/b4-3-,19-8+,21-16+.
What are the key properties of 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 430.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,7E)-7-[2-(azepan-1-yl)ethoxy]cycloocta-1,3,7-trien-1-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 142958116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).