2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

C16H18N4O5S — CID 119241633

IUPAC2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N4O5S/c1-10-15(16(23)17-4-7-26-9-14(21)22)18-19-20(10)11-2-3-12-13(8-11)25-6-5-24-12/h2-3,8H,4-7,9H2,1H3,(H,17,23)(H,21,22)
InChIKeyLKPHMFSQKGOXQP-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.89
Rot. Bonds7

About 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241633) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241633
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N4O5S/c1-10-15(16(23)17-4-7-26-9-14(21)22)18-19-20(10)11-2-3-12-13(8-11)25-6-5-24-12/h2-3,8H,4-7,9H2,1H3,(H,17,23)(H,21,22)
InChIKeyLKPHMFSQKGOXQP-UHFFFAOYSA-N
XLogP0.89
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 119032814
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 95179714
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241633) is 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1c(C(=O)NCCSCC(=O)O)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is LKPHMFSQKGOXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-10-15(16(23)17-4-7-26-9-14(21)22)18-19-20(10)11-2-3-12-13(8-11)25-6-5-24-12/h2-3,8H,4-7,9H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 378.41 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).