5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile

C12H9N5O — CID 137146928

IUPAC5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile
SMILESCOc1ccc2[nH]cc(-c3n[nH]nc3C#N)c2c1
InChIInChI=1S/C12H9N5O/c1-18-7-2-3-10-8(4-7)9(6-14-10)12-11(5-13)15-17-16-12/h2-4,6,14H,1H3,(H,15,16,17)
InChIKeyFBCGNWMFQKPACR-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.83
Rot. Bonds2

About 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile

5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile (PubChem CID 137146928) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile
PubChem CID137146928
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Name5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile
SMILESCOc1ccc2[nH]cc(-c3n[nH]nc3C#N)c2c1
InChIInChI=1S/C12H9N5O/c1-18-7-2-3-10-8(4-7)9(6-14-10)12-11(5-13)15-17-16-12/h2-4,6,14H,1H3,(H,15,16,17)
InChIKeyFBCGNWMFQKPACR-UHFFFAOYSA-N
XLogP1.83
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
2-(1H-indol-3-yl)-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile
CID 71481907
2,6-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 171396109
5-(7-methoxy-4-thiophen-3-ylquinolin-2-yl)-2H-triazole-4-carbonitrile
CID 122479001
3-(4-bromo-1H-pyrrol-3-yl)-5-methoxy-1H-indole
CID 70291499
5-(3,5-dichloro-2-hydroxybenzoyl)-2-(5-methoxy-1H-indol-3-yl)pyridine-3-carbonitrile
CID 102222603
5-chloro-4-(5-methoxy-1H-indol-3-yl)-N-methylpyrimidin-2-amine
CID 123591416
5-(5-methoxy-1H-indol-3-yl)-1,3-dimethylpyrazol-4-amine
CID 135479895
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 146475729
6-methoxy-1H-indole-3-carbonitrile
CID 53401197
3-chloro-4-(5-methoxy-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480665

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile (CID 137146928) is 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile is COc1ccc2[nH]cc(-c3n[nH]nc3C#N)c2c1.
What is the InChIKey of 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile?
The InChIKey is FBCGNWMFQKPACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c1-18-7-2-3-10-8(4-7)9(6-14-10)12-11(5-13)15-17-16-12/h2-4,6,14H,1H3,(H,15,16,17).
What are the key properties of 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile?
5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile has a molecular weight of 239.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-1H-indol-3-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 137146928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).