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

C9H10N6OS — CID 177375980

IUPAC4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C\c2cccc(O)c2)n[nH]c1=S
InChIInChI=1S/C9H10N6OS/c10-15-8(13-14-9(15)17)12-11-5-6-2-1-3-7(16)4-6/h1-5,16H,10H2,(H,12,13)(H,14,17)/b11-5-
InChIKeyBKJXCMNRIVWRCJ-WZUFQYTHSA-N
MW250.29 g/mol
LogP0.81
Rot. Bonds3

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

4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 177375980) has the molecular formula C9H10N6OS and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID177375980
Molecular FormulaC9H10N6OS
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Name4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C\c2cccc(O)c2)n[nH]c1=S
InChIInChI=1S/C9H10N6OS/c10-15-8(13-14-9(15)17)12-11-5-6-2-1-3-7(16)4-6/h1-5,16H,10H2,(H,12,13)(H,14,17)/b11-5-
InChIKeyBKJXCMNRIVWRCJ-WZUFQYTHSA-N
XLogP0.81
TPSA104.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
1,3-bis[(E)-(3-hydroxyphenyl)methylideneamino]urea
CID 9584598
Bissalicylidene thiocarbohydrazide
CID 3446799
[(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
3-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 9729029
3-cyclohexyl-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860805
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 177375980) is 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(N/N=C\c2cccc(O)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BKJXCMNRIVWRCJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C9H10N6OS/c10-15-8(13-14-9(15)17)12-11-5-6-2-1-3-7(16)4-6/h1-5,16H,10H2,(H,12,13)(H,14,17)/b11-5-.
What are the key properties of 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 177375980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).