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

C18H15N5O3S — CID 126620868

IUPAC2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(NO)cc(-c3cccc4[nH]ccc34)c2)n1
InChIInChI=1S/C18H15N5O3S/c24-16(25)9-27-18-20-17(21-22-18)11-6-10(7-12(8-11)23-26)13-2-1-3-15-14(13)4-5-19-15/h1-8,19,23,26H,9H2,(H,24,25)(H,20,21,22)
InChIKeyXGAAWFCGMJYKGM-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.60
Rot. Bonds6

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

2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 126620868) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID126620868
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(NO)cc(-c3cccc4[nH]ccc34)c2)n1
InChIInChI=1S/C18H15N5O3S/c24-16(25)9-27-18-20-17(21-22-18)11-6-10(7-12(8-11)23-26)13-2-1-3-15-14(13)4-5-19-15/h1-8,19,23,26H,9H2,(H,24,25)(H,20,21,22)
InChIKeyXGAAWFCGMJYKGM-UHFFFAOYSA-N
XLogP3.60
TPSA126.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 126620868) is 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(NO)cc(-c3cccc4[nH]ccc34)c2)n1.
What is the InChIKey of 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XGAAWFCGMJYKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-16(25)9-27-18-20-17(21-22-18)11-6-10(7-12(8-11)23-26)13-2-1-3-15-14(13)4-5-19-15/h1-8,19,23,26H,9H2,(H,24,25)(H,20,21,22).
What are the key properties of 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 381.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 126620868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).