5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile

C17H17N5O2 — CID 147084615

IUPAC5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile
SMILESCCOc1ccc(C2=NC(c3n[nH]nc3C#N)=CC2)cc1OCC
InChIInChI=1S/C17H17N5O2/c1-3-23-15-8-5-11(9-16(15)24-4-2)12-6-7-13(19-12)17-14(10-18)20-22-21-17/h5,7-9H,3-4,6H2,1-2H3,(H,20,21,22)
InChIKeyBHPASZINJNBXAO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.71
Rot. Bonds6

About 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile

5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile (PubChem CID 147084615) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile
PubChem CID147084615
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile
SMILESCCOc1ccc(C2=NC(c3n[nH]nc3C#N)=CC2)cc1OCC
InChIInChI=1S/C17H17N5O2/c1-3-23-15-8-5-11(9-16(15)24-4-2)12-6-7-13(19-12)17-14(10-18)20-22-21-17/h5,7-9H,3-4,6H2,1-2H3,(H,20,21,22)
InChIKeyBHPASZINJNBXAO-UHFFFAOYSA-N
XLogP2.71
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile (CID 147084615) is 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile is CCOc1ccc(C2=NC(c3n[nH]nc3C#N)=CC2)cc1OCC.
What is the InChIKey of 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile?
The InChIKey is BHPASZINJNBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-23-15-8-5-11(9-16(15)24-4-2)12-6-7-13(19-12)17-14(10-18)20-22-21-17/h5,7-9H,3-4,6H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile?
5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile has a molecular weight of 323.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diethoxyphenyl)-3H-pyrrol-5-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 147084615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).