3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid

C9H15N3O4S — CID 107460770

IUPAC3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
SMILESCS(=O)(=O)CCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C9H15N3O4S/c1-17(15,16)6-2-5-12-7-8(10-11-12)3-4-9(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyJTCWDWCRONGUMO-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.27
Rot. Bonds7

About 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid

3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid (PubChem CID 107460770) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
PubChem CID107460770
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
SMILESCS(=O)(=O)CCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C9H15N3O4S/c1-17(15,16)6-2-5-12-7-8(10-11-12)3-4-9(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyJTCWDWCRONGUMO-UHFFFAOYSA-N
XLogP-0.27
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
N-methyl-1-[1-(3-methylsulfonylpropyl)triazol-4-yl]methanamine
CID 66216457
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-(2-methylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220688
2-methyl-N-[[1-(3-methylsulfonylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66194438
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
N-[[1-(3-methylsulfonylpropyl)triazol-4-yl]methyl]cyclopropanamine
CID 66192433
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid (CID 107460770) is 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid is CS(=O)(=O)CCCn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid?
The InChIKey is JTCWDWCRONGUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-17(15,16)6-2-5-12-7-8(10-11-12)3-4-9(13)14/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid?
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid has a molecular weight of 261.30 g/mol, XLogP of -0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).