N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide

C18H16N6O4S — CID 41424822

IUPACN'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCc1ccccc1-n1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O4S/c1-12-4-2-3-5-15(12)23-11-19-22-18(23)29-10-16(25)20-21-17(26)13-6-8-14(9-7-13)24(27)28/h2-9,11H,10H2,1H3,(H,20,25)(H,21,26)
InChIKeyLZEAPAJNUAMNHP-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.04
Rot. Bonds6

About N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide

N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide (PubChem CID 41424822) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
PubChem CID41424822
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC NameN'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCc1ccccc1-n1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O4S/c1-12-4-2-3-5-15(12)23-11-19-22-18(23)29-10-16(25)20-21-17(26)13-6-8-14(9-7-13)24(27)28/h2-9,11H,10H2,1H3,(H,20,25)(H,21,26)
InChIKeyLZEAPAJNUAMNHP-UHFFFAOYSA-N
XLogP2.04
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 7257659
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
N-(2-cyanoethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257613
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41164412
N-(3,3-diphenylpropyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424625
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7262982

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide (CID 41424822) is N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide is Cc1ccccc1-n1cnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?
The InChIKey is LZEAPAJNUAMNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-12-4-2-3-5-15(12)23-11-19-22-18(23)29-10-16(25)20-21-17(26)13-6-8-14(9-7-13)24(27)28/h2-9,11H,10H2,1H3,(H,20,25)(H,21,26).
What are the key properties of N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?
N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide has a molecular weight of 412.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 41424822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).