4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H10N4O2S — CID 821693

IUPAC4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O
InChIInChI=1S/C10H10N4O2S/c11-14-9(16)8(12-13-10(14)17)5-6-1-3-7(15)4-2-6/h1-4,15H,5,11H2,(H,13,17)
InChIKeyPCWVEYULDCMBMK-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.31
Rot. Bonds2

About 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 821693) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID821693
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O
InChIInChI=1S/C10H10N4O2S/c11-14-9(16)8(12-13-10(14)17)5-6-1-3-7(15)4-2-6/h1-4,15H,5,11H2,(H,13,17)
InChIKeyPCWVEYULDCMBMK-UHFFFAOYSA-N
XLogP0.31
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4376567
6-(4-Hydroxyphenyl)-3-mercapto-1,2,4-triazin-5(4H)-one
CID 135653194
6-[p-Hydroxybenzyl]-3-mercapto-5-oxo-2,5-dihydro-1,2,4-triazine
CID 5370041
4-Amino-5-[2-(4-hydroxyphenyl)ethyl]-2,4-dihydro-3h-1,2,4-triazol-3-thione
CID 45356682
4-[(2-hydroxybenzylidene)amino]-3-mercapto-6-methyl-1,2,4-triazin-5(4H)-one
CID 135461320
4-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135736273
2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide
CID 162624205
4-[(2-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 704988
4-[(4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3257785
3,4-Diamino-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazin-5-one;hydrochloride
CID 9795410
3,4-Diamino-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazin-5-one
CID 9795411
4-Amino-3-hydrazinyl-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazin-5-one
CID 15870858

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 821693) is 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(Cc2ccc(O)cc2)c1=O.
What is the InChIKey of 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is PCWVEYULDCMBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-14-9(16)8(12-13-10(14)17)5-6-1-3-7(15)4-2-6/h1-4,15H,5,11H2,(H,13,17).
What are the key properties of 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 250.28 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-hydroxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 821693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).