2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H21N5O3S — CID 146414317

IUPAC2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCONc1cc(-c2ccc3c(c2)c(C)cn3C)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C21H21N5O3S/c1-12-10-26(2)18-5-4-13(9-17(12)18)14-6-15(8-16(7-14)25-29-3)20-22-21(24-23-20)30-11-19(27)28/h4-10,25H,11H2,1-3H3,(H,27,28)(H,22,23,24)
InChIKeyXLQJBDQNLLAVJF-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.09
Rot. Bonds7

About 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 146414317) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID146414317
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCONc1cc(-c2ccc3c(c2)c(C)cn3C)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C21H21N5O3S/c1-12-10-26(2)18-5-4-13(9-17(12)18)14-6-15(8-16(7-14)25-29-3)20-22-21(24-23-20)30-11-19(27)28/h4-10,25H,11H2,1-3H3,(H,27,28)(H,22,23,24)
InChIKeyXLQJBDQNLLAVJF-UHFFFAOYSA-N
XLogP4.09
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 146414317) is 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CONc1cc(-c2ccc3c(c2)c(C)cn3C)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XLQJBDQNLLAVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-12-10-26(2)18-5-4-13(9-17(12)18)14-6-15(8-16(7-14)25-29-3)20-22-21(24-23-20)30-11-19(27)28/h4-10,25H,11H2,1-3H3,(H,27,28)(H,22,23,24).
What are the key properties of 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 423.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 146414317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).