N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C28H30N4O2S — CID 4308186

IUPACN-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-5-22-10-12-23(13-11-22)29-27(33)21(4)35-28-31-30-26(18-34-25-16-8-20(3)9-17-25)32(28)24-14-6-19(2)7-15-24/h6-17,21H,5,18H2,1-4H3,(H,29,33)
InChIKeyZIWQZYAZWZIKCH-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.14
Rot. Bonds9

About N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4308186) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4308186
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-5-22-10-12-23(13-11-22)29-27(33)21(4)35-28-31-30-26(18-34-25-16-8-20(3)9-17-25)32(28)24-14-6-19(2)7-15-24/h6-17,21H,5,18H2,1-4H3,(H,29,33)
InChIKeyZIWQZYAZWZIKCH-UHFFFAOYSA-N
XLogP6.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
(2S)-N-(4-acetylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1136412
(2R)-N-(4-acetylphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40601477
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40614363
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893
(2S)-N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462204
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3167430
(2S)-N-(4-cyanophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7862454
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969171
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4308186) is N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1ccc(NC(=O)C(C)Sc2nnc(COc3ccc(C)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZIWQZYAZWZIKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-5-22-10-12-23(13-11-22)29-27(33)21(4)35-28-31-30-26(18-34-25-16-8-20(3)9-17-25)32(28)24-14-6-19(2)7-15-24/h6-17,21H,5,18H2,1-4H3,(H,29,33).
What are the key properties of N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 486.64 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4308186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).