4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C20H17N7O3S — CID 55697860

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCn1cnnc1Sc1ccc(C(=O)NCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O3S/c1-25-13-22-24-20(25)31-18-8-5-15(11-17(18)27(29)30)19(28)21-12-14-3-6-16(7-4-14)26-10-2-9-23-26/h2-11,13H,12H2,1H3,(H,21,28)
InChIKeyMNCOWGLUMCFAKR-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.99
Rot. Bonds7

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 55697860) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID55697860
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCn1cnnc1Sc1ccc(C(=O)NCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O3S/c1-25-13-22-24-20(25)31-18-8-5-15(11-17(18)27(29)30)19(28)21-12-14-3-6-16(7-4-14)26-10-2-9-23-26/h2-11,13H,12H2,1H3,(H,21,28)
InChIKeyMNCOWGLUMCFAKR-UHFFFAOYSA-N
XLogP2.99
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55933293
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 55614103
4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412921
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 55697860) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is Cn1cnnc1Sc1ccc(C(=O)NCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is MNCOWGLUMCFAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-25-13-22-24-20(25)31-18-8-5-15(11-17(18)27(29)30)19(28)21-12-14-3-6-16(7-4-14)26-10-2-9-23-26/h2-11,13H,12H2,1H3,(H,21,28).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 435.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 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)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 55697860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).