1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine

C7H6N4S — CID 41434471

IUPAC1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESC(=Nc1ncn[nH]1)c1cccs1
InChIInChI=1S/C7H6N4S/c1-2-6(12-3-1)4-8-7-9-5-10-11-7/h1-5H,(H,9,10,11)
InChIKeyXQEXRKRDUJNHCM-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.62
Rot. Bonds2

About 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine

1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 41434471) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID41434471
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESC(=Nc1ncn[nH]1)c1cccs1
InChIInChI=1S/C7H6N4S/c1-2-6(12-3-1)4-8-7-9-5-10-11-7/h1-5H,(H,9,10,11)
InChIKeyXQEXRKRDUJNHCM-UHFFFAOYSA-N
XLogP1.62
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 41434471) is 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine is C(=Nc1ncn[nH]1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is XQEXRKRDUJNHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c1-2-6(12-3-1)4-8-7-9-5-10-11-7/h1-5H,(H,9,10,11).
What are the key properties of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine?
1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 178.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 41434471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).