1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile

C12H11N3S — CID 116865556

IUPAC1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2nc(-c3cc[nH]c3)cs2)CCC1
InChIInChI=1S/C12H11N3S/c13-8-12(3-1-4-12)11-15-10(7-16-11)9-2-5-14-6-9/h2,5-7,14H,1,3-4H2
InChIKeyQJPAKFQBMMFQAP-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.08
Rot. Bonds2

About 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile

1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile (PubChem CID 116865556) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile
PubChem CID116865556
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2nc(-c3cc[nH]c3)cs2)CCC1
InChIInChI=1S/C12H11N3S/c13-8-12(3-1-4-12)11-15-10(7-16-11)9-2-5-14-6-9/h2,5-7,14H,1,3-4H2
InChIKeyQJPAKFQBMMFQAP-UHFFFAOYSA-N
XLogP3.08
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile (CID 116865556) is 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile is N#CC1(c2nc(-c3cc[nH]c3)cs2)CCC1.
What is the InChIKey of 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile?
The InChIKey is QJPAKFQBMMFQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-8-12(3-1-4-12)11-15-10(7-16-11)9-2-5-14-6-9/h2,5-7,14H,1,3-4H2.
What are the key properties of 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile?
1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116865556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).