4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole

C19H15N5O4S2 — CID 71152098

IUPAC4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole
SMILESO=C(Nc1cccc(-n2cn[nH]c2=S)c1)c1cc(NS(=O)O)c2ccccc2c1O
InChIInChI=1S/C19H15N5O4S2/c25-17-14-7-2-1-6-13(14)16(23-30(27)28)9-15(17)18(26)21-11-4-3-5-12(8-11)24-10-20-22-19(24)29/h1-10,23,25H,(H,21,26)(H,22,29)(H,27,28)
InChIKeyWXEAMLZYIZPWBY-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.59
Rot. Bonds5

About 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole

4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole (PubChem CID 71152098) has the molecular formula C19H15N5O4S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole
PubChem CID71152098
Molecular FormulaC19H15N5O4S2
Molecular Weight441.49 g/mol
Exact Mass441.06
IUPAC Name4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole
SMILESO=C(Nc1cccc(-n2cn[nH]c2=S)c1)c1cc(NS(=O)O)c2ccccc2c1O
InChIInChI=1S/C19H15N5O4S2/c25-17-14-7-2-1-6-13(14)16(23-30(27)28)9-15(17)18(26)21-11-4-3-5-12(8-11)24-10-20-22-19(24)29/h1-10,23,25H,(H,21,26)(H,22,29)(H,27,28)
InChIKeyWXEAMLZYIZPWBY-UHFFFAOYSA-N
XLogP3.59
TPSA132.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole?
The IUPAC name of 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole (CID 71152098) is 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole.
What is the SMILES notation for 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole?
The canonical SMILES for 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole is O=C(Nc1cccc(-n2cn[nH]c2=S)c1)c1cc(NS(=O)O)c2ccccc2c1O.
What is the InChIKey of 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole?
The InChIKey is WXEAMLZYIZPWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S2/c25-17-14-7-2-1-6-13(14)16(23-30(27)28)9-15(17)18(26)21-11-4-3-5-12(8-11)24-10-20-22-19(24)29/h1-10,23,25H,(H,21,26)(H,22,29)(H,27,28).
What are the key properties of 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole?
4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole has a molecular weight of 441.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-hydroxy-4-(sulfinoamino)naphthalene-2-carbonyl]amino]phenyl]-5-sulfanylidene-1H-1,2,4-triazole is sourced from PubChem (CID 71152098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).