N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide

C15H12N4O3S2 — CID 144612488

IUPACN-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide
SMILESO=C(Nc1ccc(-n2c(=S)[nH][nH]c2=S)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N4O3S2/c20-11-6-1-8(7-12(11)21)13(22)16-9-2-4-10(5-3-9)19-14(23)17-18-15(19)24/h1-7,20-21H,(H,16,22)(H,17,23)(H,18,24)
InChIKeyASPIADRUIKQLFZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.26
Rot. Bonds3

About N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide

N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide (PubChem CID 144612488) has the molecular formula C15H12N4O3S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide
PubChem CID144612488
Molecular FormulaC15H12N4O3S2
Molecular Weight360.42 g/mol
Exact Mass360.04
IUPAC NameN-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide
SMILESO=C(Nc1ccc(-n2c(=S)[nH][nH]c2=S)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12N4O3S2/c20-11-6-1-8(7-12(11)21)13(22)16-9-2-4-10(5-3-9)19-14(23)17-18-15(19)24/h1-7,20-21H,(H,16,22)(H,17,23)(H,18,24)
InChIKeyASPIADRUIKQLFZ-UHFFFAOYSA-N
XLogP3.26
TPSA106.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
3,4-dihydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 103956147
N-[6-[5-[(3,4-dihydroxybenzoyl)amino]-2-pyridinyl]-3-pyridinyl]-3,4-dihydroxybenzamide
CID 136814357
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide
CID 11508036
4-hydroxy-1-N,3-N-bis(4-iodophenyl)benzene-1,3-dicarboxamide
CID 86118799
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide
CID 23576896
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
CID 107728355
3-hydroxy-N-(4-hydroxyphenyl)-4-iodobenzamide
CID 104629586

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide (CID 144612488) is N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide is O=C(Nc1ccc(-n2c(=S)[nH][nH]c2=S)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide?
The InChIKey is ASPIADRUIKQLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S2/c20-11-6-1-8(7-12(11)21)13(22)16-9-2-4-10(5-3-9)19-14(23)17-18-15(19)24/h1-7,20-21H,(H,16,22)(H,17,23)(H,18,24).
What are the key properties of N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide?
N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide has a molecular weight of 360.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 144612488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).