3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C9H11N5S2 — CID 1383640

IUPAC3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(Cc2csc(N)n2)n[nH]c1=S
InChIInChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)
InChIKeyYIRKOLIHHIEQIC-UHFFFAOYSA-N
MW253.36 g/mol
LogP1.76
Rot. Bonds4

About 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1383640) has the molecular formula C9H11N5S2 and a molecular weight of 253.36 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1383640
Molecular FormulaC9H11N5S2
Molecular Weight253.36 g/mol
Exact Mass253.05
IUPAC Name3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(Cc2csc(N)n2)n[nH]c1=S
InChIInChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)
InChIKeyYIRKOLIHHIEQIC-UHFFFAOYSA-N
XLogP1.76
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione 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 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1383640) is 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(Cc2csc(N)n2)n[nH]c1=S.
What is the InChIKey of 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YIRKOLIHHIEQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15).
What are the key properties of 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 253.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1383640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).