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

C10H15N3O3S — CID 107052001

IUPAC2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
SMILESCn1cc(CS(=O)CC2(CC(=O)O)CC2)nn1
InChIInChI=1S/C10H15N3O3S/c1-13-5-8(11-12-13)6-17(16)7-10(2-3-10)4-9(14)15/h5H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyNVKJAPAFYISEDF-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.32
Rot. Bonds6

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

2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 107052001) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
PubChem CID107052001
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
SMILESCn1cc(CS(=O)CC2(CC(=O)O)CC2)nn1
InChIInChI=1S/C10H15N3O3S/c1-13-5-8(11-12-13)6-17(16)7-10(2-3-10)4-9(14)15/h5H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyNVKJAPAFYISEDF-UHFFFAOYSA-N
XLogP0.32
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442942
2-[(1-methyltriazol-4-yl)methylsulfinyl]acetic acid
CID 104879977
2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 113455592
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-[(1-methyltriazol-4-yl)methylsulfinyl]ethanamine
CID 107059374
1-[(1-methyltriazol-4-yl)methylamino]cyclopropane-1-carboxylic acid
CID 107044966
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
2-[2-[2-[2-[2-[(1-methyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 176816953
methyl 2-[1-[(2-methyltetrazol-5-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777875
2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442553
2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
CID 102940258

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid (CID 107052001) is 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid is Cn1cc(CS(=O)CC2(CC(=O)O)CC2)nn1.
What is the InChIKey of 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is NVKJAPAFYISEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-5-8(11-12-13)6-17(16)7-10(2-3-10)4-9(14)15/h5H,2-4,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 257.31 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 107052001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).