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

C13H23N5O2S — CID 81465066

IUPAC2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H23N5O2S/c1-5-18-12(14-15-13(18)21-8-11(19)20)17-6-9(2)10(7-17)16(3)4/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyOJWVAXHBGKKMDY-UHFFFAOYSA-N
MW313.43 g/mol
LogP0.86
Rot. Bonds6

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

2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 81465066) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID81465066
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H23N5O2S/c1-5-18-12(14-15-13(18)21-8-11(19)20)17-6-9(2)10(7-17)16(3)4/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyOJWVAXHBGKKMDY-UHFFFAOYSA-N
XLogP0.86
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63635192
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61224839
2-[[5-[cyclohexyl(methyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645902
2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54885838
2-[[4-ethyl-5-[methyl(2-methylsulfanylethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112663357
2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82753338
2-[[5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63165034
2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645753
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 81465066) is 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1N1CC(C)C(N(C)C)C1.
What is the InChIKey of 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OJWVAXHBGKKMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-5-18-12(14-15-13(18)21-8-11(19)20)17-6-9(2)10(7-17)16(3)4/h9-10H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 81465066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).