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

C16H24N4O2S2 — CID 126780759

IUPAC4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
SMILESCn1c(CS(=O)(=O)Cc2nc(C(C)(C)C)cs2)nnc1C1CCC1
InChIInChI=1S/C16H24N4O2S2/c1-16(2,3)12-8-23-14(17-12)10-24(21,22)9-13-18-19-15(20(13)4)11-6-5-7-11/h8,11H,5-7,9-10H2,1-4H3
InChIKeyMHDULLJDJPFUDN-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.95
Rot. Bonds5

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

4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole (PubChem CID 126780759) has the molecular formula C16H24N4O2S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
PubChem CID126780759
Molecular FormulaC16H24N4O2S2
Molecular Weight368.53 g/mol
Exact Mass368.13
IUPAC Name4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole
SMILESCn1c(CS(=O)(=O)Cc2nc(C(C)(C)C)cs2)nnc1C1CCC1
InChIInChI=1S/C16H24N4O2S2/c1-16(2,3)12-8-23-14(17-12)10-24(21,22)9-13-18-19-15(20(13)4)11-6-5-7-11/h8,11H,5-7,9-10H2,1-4H3
InChIKeyMHDULLJDJPFUDN-UHFFFAOYSA-N
XLogP2.95
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole (CID 126780759) is 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole is Cn1c(CS(=O)(=O)Cc2nc(C(C)(C)C)cs2)nnc1C1CCC1.
What is the InChIKey of 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is MHDULLJDJPFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S2/c1-16(2,3)12-8-23-14(17-12)10-24(21,22)9-13-18-19-15(20(13)4)11-6-5-7-11/h8,11H,5-7,9-10H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole?
4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 368.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 126780759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).