2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H18N6O3S — CID 118478377

IUPAC2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCNc1cc2cc(-c3cc(NO)cc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2[nH]1
InChIInChI=1S/C19H18N6O3S/c1-20-16-8-12-4-10(2-3-15(12)21-16)11-5-13(7-14(6-11)25-28)18-22-19(24-23-18)29-9-17(26)27/h2-8,20-21,25,28H,9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyDKZPOUSHEOGKKD-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.64
Rot. Bonds7

About 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478377) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478377
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCNc1cc2cc(-c3cc(NO)cc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2[nH]1
InChIInChI=1S/C19H18N6O3S/c1-20-16-8-12-4-10(2-3-15(12)21-16)11-5-13(7-14(6-11)25-28)18-22-19(24-23-18)29-9-17(26)27/h2-8,20-21,25,28H,9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyDKZPOUSHEOGKKD-UHFFFAOYSA-N
XLogP3.64
TPSA138.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 53.64
H-Bond Donors ≤ 56
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-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478377) is 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CNc1cc2cc(-c3cc(NO)cc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2[nH]1.
What is the InChIKey of 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DKZPOUSHEOGKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-20-16-8-12-4-10(2-3-15(12)21-16)11-5-13(7-14(6-11)25-28)18-22-19(24-23-18)29-9-17(26)27/h2-8,20-21,25,28H,9H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 410.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(hydroxyamino)-5-[2-(methylamino)-1H-indol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).