2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

C10H14N4S2 — CID 18708390

IUPAC2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCn1c(Sc2nccs2)nnc1C(C)(C)C
InChIInChI=1S/C10H14N4S2/c1-10(2,3)7-12-13-8(14(7)4)16-9-11-5-6-15-9/h5-6H,1-4H3
InChIKeyXZPHSBUWQQOSHI-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.72
Rot. Bonds2

About 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18708390) has the molecular formula C10H14N4S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18708390
Molecular FormulaC10H14N4S2
Molecular Weight254.38 g/mol
Exact Mass254.07
IUPAC Name2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCn1c(Sc2nccs2)nnc1C(C)(C)C
InChIInChI=1S/C10H14N4S2/c1-10(2,3)7-12-13-8(14(7)4)16-9-11-5-6-15-9/h5-6H,1-4H3
InChIKeyXZPHSBUWQQOSHI-UHFFFAOYSA-N
XLogP2.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18708390) is 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is Cn1c(Sc2nccs2)nnc1C(C)(C)C.
What is the InChIKey of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is XZPHSBUWQQOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2/c1-10(2,3)7-12-13-8(14(7)4)16-9-11-5-6-15-9/h5-6H,1-4H3.
What are the key properties of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 254.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).