4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C9H10N6O2S — CID 170794664

IUPAC4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(NN=Cc2ccc(O)c(O)c2)n[nH]c1=S
InChIInChI=1S/C9H10N6O2S/c10-15-8(13-14-9(15)18)12-11-4-5-1-2-6(16)7(17)3-5/h1-4,16-17H,10H2,(H,12,13)(H,14,18)
InChIKeyBTDGLGFGXQBBPW-UHFFFAOYSA-N
MW266.29 g/mol
LogP0.51
Rot. Bonds3

About 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 170794664) has the molecular formula C9H10N6O2S and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID170794664
Molecular FormulaC9H10N6O2S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(NN=Cc2ccc(O)c(O)c2)n[nH]c1=S
InChIInChI=1S/C9H10N6O2S/c10-15-8(13-14-9(15)18)12-11-4-5-1-2-6(16)7(17)3-5/h1-4,16-17H,10H2,(H,12,13)(H,14,18)
InChIKeyBTDGLGFGXQBBPW-UHFFFAOYSA-N
XLogP0.51
TPSA124.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538
[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135488445
2-methoxy-5-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol
CID 6858452
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
3-[(2,3-Dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
Benzaldehyde, p-hydroxy-, thiosemicarbazone
CID 135499640

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 170794664) is 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(NN=Cc2ccc(O)c(O)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BTDGLGFGXQBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S/c10-15-8(13-14-9(15)18)12-11-4-5-1-2-6(16)7(17)3-5/h1-4,16-17H,10H2,(H,12,13)(H,14,18).
What are the key properties of 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170794664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).