2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole

C9H12N4O2S2 — CID 166248045

IUPAC2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(Cn2cc(CS(C)(=O)=O)nn2)cs1
InChIInChI=1S/C9H12N4O2S2/c1-7-10-8(5-16-7)3-13-4-9(11-12-13)6-17(2,14)15/h4-5H,3,6H2,1-2H3
InChIKeyVHGGFCJDEGJODR-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.64
Rot. Bonds4

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

2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole (PubChem CID 166248045) has the molecular formula C9H12N4O2S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
PubChem CID166248045
Molecular FormulaC9H12N4O2S2
Molecular Weight272.36 g/mol
Exact Mass272.04
IUPAC Name2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(Cn2cc(CS(C)(=O)=O)nn2)cs1
InChIInChI=1S/C9H12N4O2S2/c1-7-10-8(5-16-7)3-13-4-9(11-12-13)6-17(2,14)15/h4-5H,3,6H2,1-2H3
InChIKeyVHGGFCJDEGJODR-UHFFFAOYSA-N
XLogP0.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116642059
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193055
N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193207
2-methyl-4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]-1,3-thiazole
CID 146135445
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
4-[(1-ethyltriazol-4-yl)methylsulfonylmethyl]-2-(methylsulfonylmethyl)-1,3-thiazole
CID 166373193
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229143
4-(methylsulfonylmethyl)-1-prop-2-enyltriazole
CID 82204813
5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
CID 82211886
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole (CID 166248045) is 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole is Cc1nc(Cn2cc(CS(C)(=O)=O)nn2)cs1.
What is the InChIKey of 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is VHGGFCJDEGJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S2/c1-7-10-8(5-16-7)3-13-4-9(11-12-13)6-17(2,14)15/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 272.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 166248045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).