5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile

C14H11N5S2 — CID 170148104

IUPAC5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESCSNc1ccc(-c2ccc(-c3n[nH]nc3C#N)s2)cc1
InChIInChI=1S/C14H11N5S2/c1-20-18-10-4-2-9(3-5-10)12-6-7-13(21-12)14-11(8-15)16-19-17-14/h2-7,18H,1H3,(H,16,17,19)
InChIKeyJBUDNVDURBLTPM-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.76
Rot. Bonds4

About 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile

5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 170148104) has the molecular formula C14H11N5S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID170148104
Molecular FormulaC14H11N5S2
Molecular Weight313.41 g/mol
Exact Mass313.05
IUPAC Name5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESCSNc1ccc(-c2ccc(-c3n[nH]nc3C#N)s2)cc1
InChIInChI=1S/C14H11N5S2/c1-20-18-10-4-2-9(3-5-10)12-6-7-13(21-12)14-11(8-15)16-19-17-14/h2-7,18H,1H3,(H,16,17,19)
InChIKeyJBUDNVDURBLTPM-UHFFFAOYSA-N
XLogP3.76
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile (CID 170148104) is 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is CSNc1ccc(-c2ccc(-c3n[nH]nc3C#N)s2)cc1.
What is the InChIKey of 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is JBUDNVDURBLTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S2/c1-20-18-10-4-2-9(3-5-10)12-6-7-13(21-12)14-11(8-15)16-19-17-14/h2-7,18H,1H3,(H,16,17,19).
What are the key properties of 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 313.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170148104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).