3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile

C14H9N3S — CID 10125275

IUPAC3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(-c3nccs3)c2)c1
InChIInChI=1S/C14H9N3S/c15-9-11-2-1-3-13(8-11)17-6-4-12(10-17)14-16-5-7-18-14/h1-8,10H
InChIKeyBQPNZAYDYUUAKO-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.47
Rot. Bonds2

About 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile

3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile (PubChem CID 10125275) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
PubChem CID10125275
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(-c3nccs3)c2)c1
InChIInChI=1S/C14H9N3S/c15-9-11-2-1-3-13(8-11)17-6-4-12(10-17)14-16-5-7-18-14/h1-8,10H
InChIKeyBQPNZAYDYUUAKO-UHFFFAOYSA-N
XLogP3.47
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 159805460
3-cyano-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795282
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074
ethane;3-(4-ethylimidazol-1-yl)benzonitrile
CID 168900537
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
CID 29074067
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
CID 73212875
3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
CID 60960478
2-(3-chlorophenyl)-1,3-thiazole
CID 23135786

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile (CID 10125275) is 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile is N#Cc1cccc(-n2ccc(-c3nccs3)c2)c1.
What is the InChIKey of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
The InChIKey is BQPNZAYDYUUAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c15-9-11-2-1-3-13(8-11)17-6-4-12(10-17)14-16-5-7-18-14/h1-8,10H.
What are the key properties of 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile?
3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-thiazol-2-yl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 10125275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).