2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid

C12H13N3O4S — CID 107043081

IUPAC2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
SMILESCn1cc(CS(=O)(=O)c2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C12H13N3O4S/c1-15-7-10(13-14-15)8-20(18,19)11-4-2-9(3-5-11)6-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyKDFNRAGMWASRQV-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.42
Rot. Bonds5

About 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid

2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid (PubChem CID 107043081) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
PubChem CID107043081
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid
SMILESCn1cc(CS(=O)(=O)c2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C12H13N3O4S/c1-15-7-10(13-14-15)8-20(18,19)11-4-2-9(3-5-11)6-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyKDFNRAGMWASRQV-UHFFFAOYSA-N
XLogP0.42
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440371
2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
CID 110461928
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
CID 104797418
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046860
1-(4-bromophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046831

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid (CID 107043081) is 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid is Cn1cc(CS(=O)(=O)c2ccc(CC(=O)O)cc2)nn1.
What is the InChIKey of 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid?
The InChIKey is KDFNRAGMWASRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-15-7-10(13-14-15)8-20(18,19)11-4-2-9(3-5-11)6-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid?
2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid has a molecular weight of 295.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methyltriazol-4-yl)methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 107043081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).