N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide

C19H18N6O6S — CID 4033776

IUPACN'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18N6O6S/c1-24-10-20-23-19(24)32-16-5-4-11(8-15(16)25(28)29)17(26)21-22-18(27)12-6-13(30-2)9-14(7-12)31-3/h4-10H,1-3H3,(H,21,26)(H,22,27)
InChIKeyROCXZCYWTJRGFK-UHFFFAOYSA-N
MW458.46 g/mol
LogP1.97
Rot. Bonds7

About N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide

N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide (PubChem CID 4033776) has the molecular formula C19H18N6O6S and a molecular weight of 458.46 g/mol. Its IUPAC name is N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
PubChem CID4033776
Molecular FormulaC19H18N6O6S
Molecular Weight458.46 g/mol
Exact Mass458.10
IUPAC NameN'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18N6O6S/c1-24-10-20-23-19(24)32-16-5-4-11(8-15(16)25(28)29)17(26)21-22-18(27)12-6-13(30-2)9-14(7-12)31-3/h4-10H,1-3H3,(H,21,26)(H,22,27)
InChIKeyROCXZCYWTJRGFK-UHFFFAOYSA-N
XLogP1.97
TPSA150.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(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-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 86806986
N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477741
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576
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 N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide (CID 4033776) is N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide is COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide?
The InChIKey is ROCXZCYWTJRGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O6S/c1-24-10-20-23-19(24)32-16-5-4-11(8-15(16)25(28)29)17(26)21-22-18(27)12-6-13(30-2)9-14(7-12)31-3/h4-10H,1-3H3,(H,21,26)(H,22,27).
What are the key properties of N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide?
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide has a molecular weight of 458.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 4033776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).