3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C10H12N6O3S — CID 62884570

IUPAC3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccc(NN)c([N+](=O)[O-])c2)n[nH]c1=O
InChIInChI=1S/C10H12N6O3S/c1-15-9(17)13-14-10(15)20-5-6-2-3-7(12-11)8(4-6)16(18)19/h2-4,12H,5,11H2,1H3,(H,13,17)
InChIKeyQRBUHPIYVJLZNU-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.59
Rot. Bonds5

About 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62884570) has the molecular formula C10H12N6O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62884570
Molecular FormulaC10H12N6O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccc(NN)c([N+](=O)[O-])c2)n[nH]c1=O
InChIInChI=1S/C10H12N6O3S/c1-15-9(17)13-14-10(15)20-5-6-2-3-7(12-11)8(4-6)16(18)19/h2-4,12H,5,11H2,1H3,(H,13,17)
InChIKeyQRBUHPIYVJLZNU-UHFFFAOYSA-N
XLogP0.59
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
CID 62250094
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]ethanol
CID 62252510
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine
CID 107756756
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786714
[4-[(3,4-dimethylpiperazin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 63634928
1-[(4-hydrazinyl-3-nitrophenyl)methyl]pyridin-2-one
CID 62246151

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 62884570) is 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2ccc(NN)c([N+](=O)[O-])c2)n[nH]c1=O.
What is the InChIKey of 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QRBUHPIYVJLZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3S/c1-15-9(17)13-14-10(15)20-5-6-2-3-7(12-11)8(4-6)16(18)19/h2-4,12H,5,11H2,1H3,(H,13,17).
What are the key properties of 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).