4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide

C17H16N6O5S2 — CID 3588746

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N6O5S2/c1-22-11-18-20-17(22)29-10-12-2-4-13(5-3-12)16(24)19-21-30(27,28)15-8-6-14(7-9-15)23(25)26/h2-9,11,21H,10H2,1H3,(H,19,24)
InChIKeyPEMPZKKLSDTIEE-UHFFFAOYSA-N
MW448.49 g/mol
LogP1.64
Rot. Bonds8

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide (PubChem CID 3588746) has the molecular formula C17H16N6O5S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
PubChem CID3588746
Molecular FormulaC17H16N6O5S2
Molecular Weight448.49 g/mol
Exact Mass448.06
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N6O5S2/c1-22-11-18-20-17(22)29-10-12-2-4-13(5-3-12)16(24)19-21-30(27,28)15-8-6-14(7-9-15)23(25)26/h2-9,11,21H,10H2,1H3,(H,19,24)
InChIKeyPEMPZKKLSDTIEE-UHFFFAOYSA-N
XLogP1.64
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide 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-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 24636444
N-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 5207454
3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
CID 24502732
1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
CID 8625599
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
CID 25418619
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 41424822
N'-[(6-chloro-3-pyridinyl)sulfonyl]-4-nitrobenzohydrazide
CID 4729926
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide (CID 3588746) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide is Cn1cnnc1SCc1ccc(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
The InChIKey is PEMPZKKLSDTIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5S2/c1-22-11-18-20-17(22)29-10-12-2-4-13(5-3-12)16(24)19-21-30(27,28)15-8-6-14(7-9-15)23(25)26/h2-9,11,21H,10H2,1H3,(H,19,24).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide has a molecular weight of 448.49 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide is sourced from PubChem (CID 3588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).