4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one

C11H12N6O3S — CID 80928909

IUPAC4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESNNc1cccc(Sc2n[nH]c(=O)n2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O3S/c12-13-7-2-1-3-8(9(7)17(19)20)21-11-15-14-10(18)16(11)6-4-5-6/h1-3,6,13H,4-5,12H2,(H,14,18)
InChIKeyURGICRTXOSTFND-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.25
Rot. Bonds5

About 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80928909) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80928909
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESNNc1cccc(Sc2n[nH]c(=O)n2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O3S/c12-13-7-2-1-3-8(9(7)17(19)20)21-11-15-14-10(18)16(11)6-4-5-6/h1-3,6,13H,4-5,12H2,(H,14,18)
InChIKeyURGICRTXOSTFND-UHFFFAOYSA-N
XLogP1.25
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.25
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

3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883791
4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62884640
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63807227
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine
CID 80923605
3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 107352732
[3-(2-chlorophenyl)sulfanyl-2-nitrophenyl]hydrazine
CID 80921971
4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80883489
4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80929023
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 62882824
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62884308

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 80928909) is 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one is NNc1cccc(Sc2n[nH]c(=O)n2C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is URGICRTXOSTFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c12-13-7-2-1-3-8(9(7)17(19)20)21-11-15-14-10(18)16(11)6-4-5-6/h1-3,6,13H,4-5,12H2,(H,14,18).
What are the key properties of 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80928909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).