4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C13H15N5O — CID 9438362

IUPAC4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCCn1c(C)cc(C(=O)Cn2cnnc2C#N)c1C
InChIInChI=1S/C13H15N5O/c1-4-18-9(2)5-11(10(18)3)12(19)7-17-8-15-16-13(17)6-14/h5,8H,4,7H2,1-3H3
InChIKeyXWEHENZBERBDIH-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.47
Rot. Bonds4

About 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 9438362) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID9438362
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCCn1c(C)cc(C(=O)Cn2cnnc2C#N)c1C
InChIInChI=1S/C13H15N5O/c1-4-18-9(2)5-11(10(18)3)12(19)7-17-8-15-16-13(17)6-14/h5,8H,4,7H2,1-3H3
InChIKeyXWEHENZBERBDIH-UHFFFAOYSA-N
XLogP1.47
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 9438362) is 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CCn1c(C)cc(C(=O)Cn2cnnc2C#N)c1C.
What is the InChIKey of 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is XWEHENZBERBDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-4-18-9(2)5-11(10(18)3)12(19)7-17-8-15-16-13(17)6-14/h5,8H,4,7H2,1-3H3.
What are the key properties of 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 257.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 9438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).