5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole

C10H13F2N5O2S — CID 166373207

IUPAC5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole
SMILESCn1cc(CS(=O)(=O)Cc2nnn(C)c2C(F)F)cn1
InChIInChI=1S/C10H13F2N5O2S/c1-16-4-7(3-13-16)5-20(18,19)6-8-9(10(11)12)17(2)15-14-8/h3-4,10H,5-6H2,1-2H3
InChIKeyAULKATOYUUGKOE-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.60
Rot. Bonds5

About 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole

5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole (PubChem CID 166373207) has the molecular formula C10H13F2N5O2S and a molecular weight of 305.31 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole
PubChem CID166373207
Molecular FormulaC10H13F2N5O2S
Molecular Weight305.31 g/mol
Exact Mass305.08
IUPAC Name5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole
SMILESCn1cc(CS(=O)(=O)Cc2nnn(C)c2C(F)F)cn1
InChIInChI=1S/C10H13F2N5O2S/c1-16-4-7(3-13-16)5-20(18,19)6-8-9(10(11)12)17(2)15-14-8/h3-4,10H,5-6H2,1-2H3
InChIKeyAULKATOYUUGKOE-UHFFFAOYSA-N
XLogP0.60
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 81202080
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CID 81197067
4-[(4-chloro-3-methoxyphenyl)methylsulfonylmethyl]-1-methylpyrazole
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4-(2-benzylsulfonylethyl)-1-methylpyrazole
CID 126828701
3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
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N-[(1-methylpyrazol-4-yl)methyl]propane-2-sulfonamide
CID 47373259
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61457890
ethane;4-ethyl-1-methylpyrazole
CID 143829284
2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
2-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 62127990
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CID 63665817

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole?
The IUPAC name of 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole (CID 166373207) is 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole.
What is the SMILES notation for 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole?
The canonical SMILES for 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole is Cn1cc(CS(=O)(=O)Cc2nnn(C)c2C(F)F)cn1.
What is the InChIKey of 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole?
The InChIKey is AULKATOYUUGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N5O2S/c1-16-4-7(3-13-16)5-20(18,19)6-8-9(10(11)12)17(2)15-14-8/h3-4,10H,5-6H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole?
5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole has a molecular weight of 305.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyl-4-[(1-methylpyrazol-4-yl)methylsulfonylmethyl]triazole is sourced from PubChem (CID 166373207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).