5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C12H16N4S2 — CID 82436944

IUPAC5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)Cc1nc(C2CC2)c(-c2nc(=S)[nH][nH]2)s1
InChIInChI=1S/C12H16N4S2/c1-6(2)5-8-13-9(7-3-4-7)10(18-8)11-14-12(17)16-15-11/h6-7H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyOMLUSRPXXDBBQP-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.67
Rot. Bonds4

About 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82436944) has the molecular formula C12H16N4S2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82436944
Molecular FormulaC12H16N4S2
Molecular Weight280.42 g/mol
Exact Mass280.08
IUPAC Name5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)Cc1nc(C2CC2)c(-c2nc(=S)[nH][nH]2)s1
InChIInChI=1S/C12H16N4S2/c1-6(2)5-8-13-9(7-3-4-7)10(18-8)11-14-12(17)16-15-11/h6-7H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyOMLUSRPXXDBBQP-UHFFFAOYSA-N
XLogP3.67
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

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Related Compounds

5-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435902
[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol
CID 82436940
5-(4-cyclopropyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435792
5-[4-methyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82426366
5-[2-[(dimethylamino)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435185
5-[2-[2-(dimethylamino)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82435383
5-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 82435916
3-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436172
5-[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82430974
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436703
N-methyl-4-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]cyclohexan-1-amine
CID 116885305
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82436944) is 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)Cc1nc(C2CC2)c(-c2nc(=S)[nH][nH]2)s1.
What is the InChIKey of 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is OMLUSRPXXDBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S2/c1-6(2)5-8-13-9(7-3-4-7)10(18-8)11-14-12(17)16-15-11/h6-7H,3-5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 280.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82436944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).