2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

C27H25N7OS — CID 42976671

IUPAC2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C27H25N7OS/c1-3-33-26(21-13-15-28-16-14-21)30-31-27(33)36-18-25(35)29-24-17-23(20-11-9-19(2)10-12-20)32-34(24)22-7-5-4-6-8-22/h4-17H,3,18H2,1-2H3,(H,29,35)
InChIKeyGYBIBJAWRGPXPG-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.25
Rot. Bonds8

About 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 42976671) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
PubChem CID42976671
Molecular FormulaC27H25N7OS
Molecular Weight495.61 g/mol
Exact Mass495.18
IUPAC Name2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C27H25N7OS/c1-3-33-26(21-13-15-28-16-14-21)30-31-27(33)36-18-25(35)29-24-17-23(20-11-9-19(2)10-12-20)32-34(24)22-7-5-4-6-8-22/h4-17H,3,18H2,1-2H3,(H,29,35)
InChIKeyGYBIBJAWRGPXPG-UHFFFAOYSA-N
XLogP5.25
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
CID 42971876
N-(1,3-diphenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785096
N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)butanamide
CID 134800103
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41431321
N-(1,3-diphenylpyrazol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30194136
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 29383206
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1130283
N-(2,6-dichlorophenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3611058
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351550
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 4538606
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (CID 42976671) is 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The InChIKey is GYBIBJAWRGPXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c1-3-33-26(21-13-15-28-16-14-21)30-31-27(33)36-18-25(35)29-24-17-23(20-11-9-19(2)10-12-20)32-34(24)22-7-5-4-6-8-22/h4-17H,3,18H2,1-2H3,(H,29,35).
What are the key properties of 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 495.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 42976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).