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

C9H9ClN6S — CID 177375966

IUPAC4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C/c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C9H9ClN6S/c10-7-3-1-2-6(4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)/b12-5+
InChIKeyIITPWMWUIMRUHM-LFYBBSHMSA-N
MW268.73 g/mol
LogP1.75
Rot. Bonds3

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

4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 177375966) has the molecular formula C9H9ClN6S and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID177375966
Molecular FormulaC9H9ClN6S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C/c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C9H9ClN6S/c10-7-3-1-2-6(4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)/b12-5+
InChIKeyIITPWMWUIMRUHM-LFYBBSHMSA-N
XLogP1.75
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

Benzaldehyde, o-chloro-, 3-thiosemicarbazone
CID 6864754
3-Chlorobenzaldehyde thiosemicarbazone
CID 5718367
2-(4-Chlorobenzylidene)hydrazine-1-carbothioamide
CID 6433444
4-{[(E)-(4-chlorophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6859106
4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859330
3,5-Dichlorobenzaldehyde thiosemicarbazone
CID 5363470
N1-methyl-2-(2-chloro-6-methylbenzylidene)hydrazine-1-carbothioamide
CID 9580454
2-Chlorobenzaldehyde thiosemicarbazone
CID 700518
Hydrazinecarbothioamide, 2-((4-chlorophenyl)methylene)-
CID 5354378
2-((3-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (3)
CID 122172764
4-[(3-Chloro-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6871466
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 71655800

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 177375966) is 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(N/N=C/c2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IITPWMWUIMRUHM-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H9ClN6S/c10-7-3-1-2-6(4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)/b12-5+.
What are the key properties of 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.73 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 177375966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).