N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

C24H22N6O3S — CID 1374572

IUPACN'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCOc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(C)cc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H22N6O3S/c1-16-3-5-18(6-4-16)23(32)28-26-21(31)15-34-24-29-27-22(17-11-13-25-14-12-17)30(24)19-7-9-20(33-2)10-8-19/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyTXGAEPHSOQFZEF-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.20
Rot. Bonds7

About N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 1374572) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID1374572
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC NameN'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCOc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(C)cc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H22N6O3S/c1-16-3-5-18(6-4-16)23(32)28-26-21(31)15-34-24-29-27-22(17-11-13-25-14-12-17)30(24)19-7-9-20(33-2)10-8-19/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyTXGAEPHSOQFZEF-UHFFFAOYSA-N
XLogP3.20
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
2-[3-[[4-(4-Methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2984337
5-(((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(p-tolyl)-1,2,4-oxadiazole
CID 16013152
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
CID 1151711
N'-({[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-2-methylbenzohydrazide
CID 1302884
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 11567821
5-[[4-(4-Methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 16516470
US9687479, 14 3-(5-[(4-fluorophenyl)methyl]sulfanyl-1-[(2-methoxyphenyl)carbonyl]-1H-1,2,4-triazol-3-yl)pyridine
CID 53492677
N-[(2-methoxyphenyl)methyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 137650435
N-(4-ethoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1220734

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (CID 1374572) is N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(C)cc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is TXGAEPHSOQFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-16-3-5-18(6-4-16)23(32)28-26-21(31)15-34-24-29-27-22(17-11-13-25-14-12-17)30(24)19-7-9-20(33-2)10-8-19/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 474.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 1374572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).