4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile

C14H12N4S — CID 116968976

IUPAC4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile
SMILESN#CCCCc1nc(-c2ccc3nc[nH]c3c2)cs1
InChIInChI=1S/C14H12N4S/c15-6-2-1-3-14-18-13(8-19-14)10-4-5-11-12(7-10)17-9-16-11/h4-5,7-9H,1-3H2,(H,16,17)
InChIKeyZMJIUFXYZSSQNM-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.53
Rot. Bonds4

About 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile

4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile (PubChem CID 116968976) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile
PubChem CID116968976
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile
SMILESN#CCCCc1nc(-c2ccc3nc[nH]c3c2)cs1
InChIInChI=1S/C14H12N4S/c15-6-2-1-3-14-18-13(8-19-14)10-4-5-11-12(7-10)17-9-16-11/h4-5,7-9H,1-3H2,(H,16,17)
InChIKeyZMJIUFXYZSSQNM-UHFFFAOYSA-N
XLogP3.53
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile?
The IUPAC name of 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile (CID 116968976) is 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile?
The canonical SMILES for 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile is N#CCCCc1nc(-c2ccc3nc[nH]c3c2)cs1.
What is the InChIKey of 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile?
The InChIKey is ZMJIUFXYZSSQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-6-2-1-3-14-18-13(8-19-14)10-4-5-11-12(7-10)17-9-16-11/h4-5,7-9H,1-3H2,(H,16,17).
What are the key properties of 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile?
4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile has a molecular weight of 268.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile is sourced from PubChem (CID 116968976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).