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

C7H5ClN4S — CID 5211550

IUPAC1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(C=Nn2cnnc2)s1
InChIInChI=1S/C7H5ClN4S/c8-7-2-1-6(13-7)3-11-12-4-9-10-5-12/h1-5H
InChIKeyBXEFCOTWYFZNIW-UHFFFAOYSA-N
MW212.67 g/mol
LogP1.88
Rot. Bonds2

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

1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5211550) has the molecular formula C7H5ClN4S and a molecular weight of 212.67 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5211550
Molecular FormulaC7H5ClN4S
Molecular Weight212.67 g/mol
Exact Mass211.99
IUPAC Name1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(C=Nn2cnnc2)s1
InChIInChI=1S/C7H5ClN4S/c8-7-2-1-6(13-7)3-11-12-4-9-10-5-12/h1-5H
InChIKeyBXEFCOTWYFZNIW-UHFFFAOYSA-N
XLogP1.88
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5211550) is 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is Clc1ccc(C=Nn2cnnc2)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is BXEFCOTWYFZNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4S/c8-7-2-1-6(13-7)3-11-12-4-9-10-5-12/h1-5H.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine?
1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 212.67 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5211550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).