3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile

C11H11N3S — CID 136988644

IUPAC3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile
SMILESCc1nc(-c2ccc[nH]2)sc1CCC#N
InChIInChI=1S/C11H11N3S/c1-8-10(5-2-6-12)15-11(14-8)9-4-3-7-13-9/h3-4,7,13H,2,5H2,1H3
InChIKeyXTRGWERZOFDKQZ-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.90
Rot. Bonds3

About 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile

3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile (PubChem CID 136988644) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile
PubChem CID136988644
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile
SMILESCc1nc(-c2ccc[nH]2)sc1CCC#N
InChIInChI=1S/C11H11N3S/c1-8-10(5-2-6-12)15-11(14-8)9-4-3-7-13-9/h3-4,7,13H,2,5H2,1H3
InChIKeyXTRGWERZOFDKQZ-UHFFFAOYSA-N
XLogP2.90
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]ethanamine
CID 136988524
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile
CID 116895123
2-amino-2-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]ethanol
CID 136988683
[1-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]cyclobutyl]methanol
CID 136988709
N-methyl-1-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]methanamine
CID 137013305
2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carbonitrile
CID 90697300
4-propyl-2-(1H-pyrrol-2-yl)-1,3-thiazole
CID 137001721
1-[4-methoxy-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propan-1-one
CID 118609147
methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
CID 136678166
2-[4-methyl-2-(1H-pyrrol-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 136988525
2-[5-methyl-4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]ethanol
CID 116867812
3-(6-methyl-2-pyridinyl)propanenitrile
CID 14687222

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile?
The IUPAC name of 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile (CID 136988644) is 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile is Cc1nc(-c2ccc[nH]2)sc1CCC#N.
What is the InChIKey of 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile?
The InChIKey is XTRGWERZOFDKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-10(5-2-6-12)15-11(14-8)9-4-3-7-13-9/h3-4,7,13H,2,5H2,1H3.
What are the key properties of 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile?
3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile has a molecular weight of 217.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]propanenitrile is sourced from PubChem (CID 136988644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).