2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H18N4O2S — CID 54882406

IUPAC2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCN1c1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C12H18N4O2S/c1-8-3-2-6-15(8)11-13-14-12(19-7-10(17)18)16(11)9-4-5-9/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyCJPOSYXKESHCIF-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.78
Rot. Bonds5

About 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 54882406) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID54882406
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCN1c1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C12H18N4O2S/c1-8-3-2-6-15(8)11-13-14-12(19-7-10(17)18)16(11)9-4-5-9/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyCJPOSYXKESHCIF-UHFFFAOYSA-N
XLogP1.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(2-methylpiperidin-1-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645842
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
2-[[4-cyclopropyl-5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300663
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54885838
2-[[4-cyclopropyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113422198
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 42200967
2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 54882406) is 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCN1c1nnc(SCC(=O)O)n1C1CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CJPOSYXKESHCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-8-3-2-6-15(8)11-13-14-12(19-7-10(17)18)16(11)9-4-5-9/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 282.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54882406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).