N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C34H34N4O2S — CID 23903580

IUPACN-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C34H34N4O2S/c1-22(2)28-13-9-10-14-30(28)38-32(26-17-19-27(40-5)20-18-26)36-37-34(38)41-31(25-11-7-6-8-12-25)33(39)35-29-21-23(3)15-16-24(29)4/h6-22,31H,1-5H3,(H,35,39)
InChIKeyGNRVVJNLHPONFJ-UHFFFAOYSA-N
MW562.74 g/mol
LogP8.16
Rot. Bonds9

About N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 23903580) has the molecular formula C34H34N4O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID23903580
Molecular FormulaC34H34N4O2S
Molecular Weight562.74 g/mol
Exact Mass562.24
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C34H34N4O2S/c1-22(2)28-13-9-10-14-30(28)38-32(26-17-19-27(40-5)20-18-26)36-37-34(38)41-31(25-11-7-6-8-12-25)33(39)35-29-21-23(3)15-16-24(29)4/h6-22,31H,1-5H3,(H,35,39)
InChIKeyGNRVVJNLHPONFJ-UHFFFAOYSA-N
XLogP8.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 98399788
(2S)-N-(2,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41100980
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16533849
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
N-(2,5-dimethylphenyl)-2-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46675003
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
(2R)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490374
(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490370
(2R)-N-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41319947
(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547464

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 23903580) is N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is COc1ccc(-c2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is GNRVVJNLHPONFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S/c1-22(2)28-13-9-10-14-30(28)38-32(26-17-19-27(40-5)20-18-26)36-37-34(38)41-31(25-11-7-6-8-12-25)33(39)35-29-21-23(3)15-16-24(29)4/h6-22,31H,1-5H3,(H,35,39).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 562.74 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 23903580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).