4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C24H22N6O2S — CID 1142967

IUPAC4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22N6O2S/c1-16-3-7-19(8-4-16)23(32)28-26-21(31)15-33-24-29-27-22(18-11-13-25-14-12-18)30(24)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyIMOUYPOKIRKGIK-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.50
Rot. Bonds6

About 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 1142967) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID1142967
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22N6O2S/c1-16-3-7-19(8-4-16)23(32)28-26-21(31)15-33-24-29-27-22(18-11-13-25-14-12-18)30(24)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyIMOUYPOKIRKGIK-UHFFFAOYSA-N
XLogP3.50
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135810968
1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 42598009
N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide
CID 1302884
4-methoxy-N'-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3144957
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135810964
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
N-(3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137495
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 1142967) is 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is IMOUYPOKIRKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-16-3-7-19(8-4-16)23(32)28-26-21(31)15-33-24-29-27-22(18-11-13-25-14-12-18)30(24)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 458.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1142967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).