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

C13H20N4S2 — CID 47177901

IUPAC2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCC(C)n1cnnc1SCc1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N4S2/c1-9(2)17-8-14-16-12(17)19-7-10-6-18-11(15-10)13(3,4)5/h6,8-9H,7H2,1-5H3
InChIKeyKFOKOYCIYFKRBB-UHFFFAOYSA-N
MW296.47 g/mol
LogP3.91
Rot. Bonds4

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

2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 47177901) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID47177901
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCC(C)n1cnnc1SCc1csc(C(C)(C)C)n1
InChIInChI=1S/C13H20N4S2/c1-9(2)17-8-14-16-12(17)19-7-10-6-18-11(15-10)13(3,4)5/h6,8-9H,7H2,1-5H3
InChIKeyKFOKOYCIYFKRBB-UHFFFAOYSA-N
XLogP3.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 47177901) is 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CC(C)n1cnnc1SCc1csc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is KFOKOYCIYFKRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-9(2)17-8-14-16-12(17)19-7-10-6-18-11(15-10)13(3,4)5/h6,8-9H,7H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 296.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 47177901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).