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

C6H9N3O3S — CID 104879977

IUPAC2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid
SMILESCn1cc(CS(=O)CC(=O)O)nn1
InChIInChI=1S/C6H9N3O3S/c1-9-2-5(7-8-9)3-13(12)4-6(10)11/h2H,3-4H2,1H3,(H,10,11)
InChIKeyBVAMTJWOGIJKBW-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.85
Rot. Bonds4

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

2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid (PubChem CID 104879977) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid
PubChem CID104879977
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid
SMILESCn1cc(CS(=O)CC(=O)O)nn1
InChIInChI=1S/C6H9N3O3S/c1-9-2-5(7-8-9)3-13(12)4-6(10)11/h2H,3-4H2,1H3,(H,10,11)
InChIKeyBVAMTJWOGIJKBW-UHFFFAOYSA-N
XLogP-0.85
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 107052001
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-[(1-methyltriazol-4-yl)methylsulfinyl]ethanamine
CID 107059374
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
(1-methyltriazol-4-yl)methanol;tungsten
CID 163298775
2-[2-[2-[2-[2-[(1-methyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 176816953
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
chloro 2-amino-3-(1-methyltriazol-4-yl)propanoate
CID 169223972

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid (CID 104879977) is 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid is Cn1cc(CS(=O)CC(=O)O)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid?
The InChIKey is BVAMTJWOGIJKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-9-2-5(7-8-9)3-13(12)4-6(10)11/h2H,3-4H2,1H3,(H,10,11).
What are the key properties of 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid?
2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid has a molecular weight of 203.22 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid is sourced from PubChem (CID 104879977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).