4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

C11H15ClN6S2 — CID 9295720

IUPAC4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCCCCn1nc(C)c(/C=N\n2c(=S)[nH][nH]c2=S)c1Cl
InChIInChI=1S/C11H15ClN6S2/c1-3-4-5-17-9(12)8(7(2)16-17)6-13-18-10(19)14-15-11(18)20/h6H,3-5H2,1-2H3,(H,14,19)(H,15,20)/b13-6+
InChIKeySMWDLXQPMFPMBB-AWNIVKPZSA-N
MW330.87 g/mol
LogP3.44
Rot. Bonds5

About 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (PubChem CID 9295720) has the molecular formula C11H15ClN6S2 and a molecular weight of 330.87 g/mol. Its IUPAC name is 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
PubChem CID9295720
Molecular FormulaC11H15ClN6S2
Molecular Weight330.87 g/mol
Exact Mass330.05
IUPAC Name4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCCCCn1nc(C)c(/C=N\n2c(=S)[nH][nH]c2=S)c1Cl
InChIInChI=1S/C11H15ClN6S2/c1-3-4-5-17-9(12)8(7(2)16-17)6-13-18-10(19)14-15-11(18)20/h6H,3-5H2,1-2H3,(H,14,19)(H,15,20)/b13-6+
InChIKeySMWDLXQPMFPMBB-AWNIVKPZSA-N
XLogP3.44
TPSA66.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182367
1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione
CID 85039913
1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175819
4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983324
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-2-carboxamide
CID 9015692
(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
CID 83290541
4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357876
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
CID 9077428
3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789498
4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114358

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (CID 9295720) is 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is CCCCn1nc(C)c(/C=N\n2c(=S)[nH][nH]c2=S)c1Cl.
What is the InChIKey of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The InChIKey is SMWDLXQPMFPMBB-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H15ClN6S2/c1-3-4-5-17-9(12)8(7(2)16-17)6-13-18-10(19)14-15-11(18)20/h6H,3-5H2,1-2H3,(H,14,19)(H,15,20)/b13-6+.
What are the key properties of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione has a molecular weight of 330.87 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 9295720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).