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

C23H21N5O2S — CID 35137365

IUPACN-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-5-3-4-6-20(16)28-22(17-11-13-24-14-12-17)26-27-23(28)31-15-21(29)25-18-7-9-19(30-2)10-8-18/h3-14H,15H2,1-2H3,(H,25,29)
InChIKeyNCUMCQNHAZVGBZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.38
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 35137365) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID35137365
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-5-3-4-6-20(16)28-22(17-11-13-24-14-12-17)26-27-23(28)31-15-21(29)25-18-7-9-19(30-2)10-8-18/h3-14H,15H2,1-2H3,(H,25,29)
InChIKeyNCUMCQNHAZVGBZ-UHFFFAOYSA-N
XLogP4.38
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 35639470
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35538299
N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2340791
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3345379
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536320
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3542700
methyl 4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207177

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 35137365) is N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NCUMCQNHAZVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-16-5-3-4-6-20(16)28-22(17-11-13-24-14-12-17)26-27-23(28)31-15-21(29)25-18-7-9-19(30-2)10-8-18/h3-14H,15H2,1-2H3,(H,25,29).
What are the key properties of N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 35137365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).