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

C13H18N4S2 — CID 82436982

IUPAC3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sc(C(C)(C)C)nc2C2CC2)n[nH]c1=S
InChIInChI=1S/C13H18N4S2/c1-13(2,3)11-14-8(7-5-6-7)9(19-11)10-15-16-12(18)17(10)4/h7H,5-6H2,1-4H3,(H,16,18)
InChIKeyUHQHUWDOKJPQLN-UHFFFAOYSA-N
MW294.45 g/mol
LogP3.78
Rot. Bonds2

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

3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82436982) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82436982
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sc(C(C)(C)C)nc2C2CC2)n[nH]c1=S
InChIInChI=1S/C13H18N4S2/c1-13(2,3)11-14-8(7-5-6-7)9(19-11)10-15-16-12(18)17(10)4/h7H,5-6H2,1-4H3,(H,16,18)
InChIKeyUHQHUWDOKJPQLN-UHFFFAOYSA-N
XLogP3.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436172
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436703
3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438308
3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 82435855
3-[4-tert-butyl-2-(dimethylamino)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82439622
3-(4-tert-butyl-2-propan-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438369
2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-amine
CID 62077368
4-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-N-ethyl-1,3-thiazol-2-amine
CID 82436989
3-(2-tert-butyl-4-propan-2-yl-1,3-thiazol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82434645
(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)methanol
CID 82436959
1-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)ethanamine
CID 82436993
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431368

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 82436982) is 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2sc(C(C)(C)C)nc2C2CC2)n[nH]c1=S.
What is the InChIKey of 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UHQHUWDOKJPQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2/c1-13(2,3)11-14-8(7-5-6-7)9(19-11)10-15-16-12(18)17(10)4/h7H,5-6H2,1-4H3,(H,16,18).
What are the key properties of 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-cyclopropyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82436982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).