2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole

C9H12N4S2 — CID 18708058

IUPAC2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
SMILESCC(C)(C)c1ncn(Sc2nccs2)n1
InChIInChI=1S/C9H12N4S2/c1-9(2,3)7-11-6-13(12-7)15-8-10-4-5-14-8/h4-6H,1-3H3
InChIKeyDQEVKNRQHUBSOS-UHFFFAOYSA-N
MW240.36 g/mol
LogP2.59
Rot. Bonds2

About 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole

2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole (PubChem CID 18708058) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
PubChem CID18708058
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
SMILESCC(C)(C)c1ncn(Sc2nccs2)n1
InChIInChI=1S/C9H12N4S2/c1-9(2,3)7-11-6-13(12-7)15-8-10-4-5-14-8/h4-6H,1-3H3
InChIKeyDQEVKNRQHUBSOS-UHFFFAOYSA-N
XLogP2.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole (CID 18708058) is 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole is CC(C)(C)c1ncn(Sc2nccs2)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The InChIKey is DQEVKNRQHUBSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-9(2,3)7-11-6-13(12-7)15-8-10-4-5-14-8/h4-6H,1-3H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole has a molecular weight of 240.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).