3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C12H19N5S2 — CID 82439622

IUPAC3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C12H19N5S2/c1-12(2,3)8-7(19-11(13-8)16(4)5)9-14-15-10(18)17(9)6/h1-6H3,(H,15,18)
InChIKeyTVDLCNYJDYLJAK-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.96
Rot. Bonds2

About 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82439622) has the molecular formula C12H19N5S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82439622
Molecular FormulaC12H19N5S2
Molecular Weight297.45 g/mol
Exact Mass297.11
IUPAC Name3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1
InChIInChI=1S/C12H19N5S2/c1-12(2,3)8-7(19-11(13-8)16(4)5)9-14-15-10(18)17(9)6/h1-6H3,(H,15,18)
InChIKeyTVDLCNYJDYLJAK-UHFFFAOYSA-N
XLogP2.96
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438308
3-[2-(dimethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82435554
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-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436982
4-tert-butyl-2-(dimethylamino)-1,3-thiazole-5-carbonitrile
CID 13144618
3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 694414
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431368
3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 67070517
3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136967229
3-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436172
3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane
CID 143798794
3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 4775445

Frequently Asked Questions

What is the IUPAC name of 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 82439622) is 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione is CN(C)c1nc(C(C)(C)C)c(-c2n[nH]c(=S)n2C)s1.
What is the InChIKey of 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TVDLCNYJDYLJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S2/c1-12(2,3)8-7(19-11(13-8)16(4)5)9-14-15-10(18)17(9)6/h1-6H3,(H,15,18).
What are the key properties of 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.45 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82439622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).