[3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium

C18H18N5O3S+ — CID 144951804

IUPAC[3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium
SMILESO=C(O)CSC1N=C(c2cc([NH2+]O)cc(-c3cccc4[nH]ccc34)c2)NN1
InChIInChI=1S/C18H17N5O3S/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/h1-8,18-19,22-23,26H,9H2,(H,20,21)(H,24,25)/p+1
InChIKeyBZJRBNDRMNXDRA-UHFFFAOYSA-O
MW384.44 g/mol
LogP1.37
Rot. Bonds6

About [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium

[3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium (PubChem CID 144951804) has the molecular formula C18H18N5O3S+ and a molecular weight of 384.44 g/mol. Its IUPAC name is [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium
PubChem CID144951804
Molecular FormulaC18H18N5O3S+
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name[3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium
SMILESO=C(O)CSC1N=C(c2cc([NH2+]O)cc(-c3cccc4[nH]ccc34)c2)NN1
InChIInChI=1S/C18H17N5O3S/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/h1-8,18-19,22-23,26H,9H2,(H,20,21)(H,24,25)/p+1
InChIKeyBZJRBNDRMNXDRA-UHFFFAOYSA-O
XLogP1.37
TPSA126.35 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium (CID 144951804) is [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium.
What is the SMILES notation for [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium is O=C(O)CSC1N=C(c2cc([NH2+]O)cc(-c3cccc4[nH]ccc34)c2)NN1.
What is the InChIKey of [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium?
The InChIKey is BZJRBNDRMNXDRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5O3S/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/h1-8,18-19,22-23,26H,9H2,(H,20,21)(H,24,25)/p+1.
What are the key properties of [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium?
[3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium has a molecular weight of 384.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(carboxymethylsulfanyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]-5-(1H-indol-4-yl)phenyl]-hydroxyazanium is sourced from PubChem (CID 144951804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).