N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine

C9H11N5S — CID 123780134

IUPACN-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine
SMILESCCC(C)=Nc1n[nH]c(-c2nccs2)n1
InChIInChI=1S/C9H11N5S/c1-3-6(2)11-9-12-7(13-14-9)8-10-4-5-15-8/h4-5H,3H2,1-2H3,(H,12,13,14)
InChIKeyFAJOTFODEULKSV-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.43
Rot. Bonds3

About N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine

N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine (PubChem CID 123780134) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine.

Molecular Properties

Compound NameN-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine
PubChem CID123780134
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC NameN-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine
SMILESCCC(C)=Nc1n[nH]c(-c2nccs2)n1
InChIInChI=1S/C9H11N5S/c1-3-6(2)11-9-12-7(13-14-9)8-10-4-5-15-8/h4-5H,3H2,1-2H3,(H,12,13,14)
InChIKeyFAJOTFODEULKSV-UHFFFAOYSA-N
XLogP2.43
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine?
The IUPAC name of N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine (CID 123780134) is N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine.
What is the SMILES notation for N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine?
The canonical SMILES for N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine is CCC(C)=Nc1n[nH]c(-c2nccs2)n1.
What is the InChIKey of N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine?
The InChIKey is FAJOTFODEULKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-3-6(2)11-9-12-7(13-14-9)8-10-4-5-15-8/h4-5H,3H2,1-2H3,(H,12,13,14).
What are the key properties of N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine?
N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine has a molecular weight of 221.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-yl]butan-2-imine is sourced from PubChem (CID 123780134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).