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

C12H13N3S — CID 116969749

IUPAC2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
SMILESCCC(C#N)Cc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C12H13N3S/c1-2-9(7-13)6-12-15-11(8-16-12)10-4-3-5-14-10/h3-5,8-9,14H,2,6H2,1H3
InChIKeyLGWBUTHHFKXGAX-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.23
Rot. Bonds4

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

2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile (PubChem CID 116969749) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
PubChem CID116969749
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
SMILESCCC(C#N)Cc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C12H13N3S/c1-2-9(7-13)6-12-15-11(8-16-12)10-4-3-5-14-10/h3-5,8-9,14H,2,6H2,1H3
InChIKeyLGWBUTHHFKXGAX-UHFFFAOYSA-N
XLogP3.23
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
CID 116969683
N-ethyl-2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]ethanamine
CID 116968355
2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965645
4-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butan-1-ol
CID 116968651
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole
CID 17423714
N-methyl-2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 104513360
(2S)-2-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butanamide
CID 35542167
3,6-bis(1H-pyrrol-2-yl)pyridazine
CID 102440417
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
6-(1H-pyrrol-2-yl)pyridine-2-carbonitrile
CID 91900843
4-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclohexan-1-ol
CID 116966606
2-(3-bromophenyl)-4-(1H-pyrrol-2-yl)-1,3-thiazole
CID 78907588

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
The IUPAC name of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile (CID 116969749) is 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile.
What is the SMILES notation for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
The canonical SMILES for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile is CCC(C#N)Cc1nc(-c2ccc[nH]2)cs1.
What is the InChIKey of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
The InChIKey is LGWBUTHHFKXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-9(7-13)6-12-15-11(8-16-12)10-4-3-5-14-10/h3-5,8-9,14H,2,6H2,1H3.
What are the key properties of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile?
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile has a molecular weight of 231.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile is sourced from PubChem (CID 116969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).