4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione

C12H18N4S2 — CID 82431368

IUPAC4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1nc(C(C)C)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C12H18N4S2/c1-5-6-8-9(18-11(13-8)7(2)3)10-14-15-12(17)16(10)4/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyGUOGBKHTYUDBGT-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.68
Rot. Bonds4

About 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82431368) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82431368
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1nc(C(C)C)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C12H18N4S2/c1-5-6-8-9(18-11(13-8)7(2)3)10-14-15-12(17)16(10)4/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyGUOGBKHTYUDBGT-UHFFFAOYSA-N
XLogP3.68
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438369
3-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436172
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82432313
3-[2-(dimethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82435554
N-ethyl-4-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
CID 82431379
3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438308
3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82430286
(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)methanamine
CID 82431364
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
N-[4-methyl-5-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide
CID 51093810
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436703

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 82431368) is 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is CCCc1nc(C(C)C)sc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GUOGBKHTYUDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-5-6-8-9(18-11(13-8)7(2)3)10-14-15-12(17)16(10)4/h7H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 282.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82431368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).