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

C11H16N4S2 — CID 2743985

IUPAC4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CSc2n[nH]c(C(C)(C)C)n2)cs1
InChIInChI=1S/C11H16N4S2/c1-7-12-8(5-16-7)6-17-10-13-9(14-15-10)11(2,3)4/h5H,6H2,1-4H3,(H,13,14,15)
InChIKeyHKGBLYVGGHUJKZ-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.16
Rot. Bonds3

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

4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole (PubChem CID 2743985) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole
PubChem CID2743985
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CSc2n[nH]c(C(C)(C)C)n2)cs1
InChIInChI=1S/C11H16N4S2/c1-7-12-8(5-16-7)6-17-10-13-9(14-15-10)11(2,3)4/h5H,6H2,1-4H3,(H,13,14,15)
InChIKeyHKGBLYVGGHUJKZ-UHFFFAOYSA-N
XLogP3.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole (CID 2743985) is 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole is Cc1nc(CSc2n[nH]c(C(C)(C)C)n2)cs1.
What is the InChIKey of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole?
The InChIKey is HKGBLYVGGHUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-7-12-8(5-16-7)6-17-10-13-9(14-15-10)11(2,3)4/h5H,6H2,1-4H3,(H,13,14,15).
What are the key properties of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole?
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole has a molecular weight of 268.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 2743985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).