N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H27N7OS — CID 6273781

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1
InChIInChI=1S/C29H27N7OS/c1-20-14-16-23(17-15-20)28-32-33-29(35(28)24-10-6-4-7-11-24)38-19-27(37)31-30-18-26-21(2)34-36(22(26)3)25-12-8-5-9-13-25/h4-18H,19H2,1-3H3,(H,31,37)/b30-18+
InChIKeyLQXNGRBMAIVQEG-UXHLAJHPSA-N
MW521.65 g/mol
LogP5.29
Rot. Bonds8

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6273781) has the molecular formula C29H27N7OS and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6273781
Molecular FormulaC29H27N7OS
Molecular Weight521.65 g/mol
Exact Mass521.20
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1
InChIInChI=1S/C29H27N7OS/c1-20-14-16-23(17-15-20)28-32-33-29(35(28)24-10-6-4-7-11-24)38-19-27(37)31-30-18-26-21(2)34-36(22(26)3)25-12-8-5-9-13-25/h4-18H,19H2,1-3H3,(H,31,37)/b30-18+
InChIKeyLQXNGRBMAIVQEG-UXHLAJHPSA-N
XLogP5.29
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
CID 5805048
2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylthiophen-2-yl)methylidene]acetohydrazide
CID 6885889
2-(4-Phenyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3137374
N'-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide
CID 5921308
N'-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide
CID 6243844
P-gp inhibitor 29
CID 17555821
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884237
2-[4-Phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 653074
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 656024
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide
CID 2083940
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 2097711

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6273781) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LQXNGRBMAIVQEG-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H27N7OS/c1-20-14-16-23(17-15-20)28-32-33-29(35(28)24-10-6-4-7-11-24)38-19-27(37)31-30-18-26-21(2)34-36(22(26)3)25-12-8-5-9-13-25/h4-18H,19H2,1-3H3,(H,31,37)/b30-18+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 521.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6273781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).