N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H26N4O3S — CID 3143498

IUPACN-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1
InChIInChI=1S/C27H26N4O3S/c1-18(32)21-13-15-22(16-14-21)28-26(33)19(2)35-27-30-29-25(23-11-7-8-12-24(23)34-3)31(27)17-20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3,(H,28,33)
InChIKeyLZQMCMUOTIPFPR-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.32
Rot. Bonds9

About N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3143498) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3143498
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1
InChIInChI=1S/C27H26N4O3S/c1-18(32)21-13-15-22(16-14-21)28-26(33)19(2)35-27-30-29-25(23-11-7-8-12-24(23)34-3)31(27)17-20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3,(H,28,33)
InChIKeyLZQMCMUOTIPFPR-UHFFFAOYSA-N
XLogP5.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138480
(2R)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2519910
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7516013
N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42964705
(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
N-[4-[2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774497
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2435307
N-(3-acetylphenyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42884961
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3926139

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3143498) is N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(SC(C)C(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LZQMCMUOTIPFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18(32)21-13-15-22(16-14-21)28-26(33)19(2)35-27-30-29-25(23-11-7-8-12-24(23)34-3)31(27)17-20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3,(H,28,33).
What are the key properties of N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 486.60 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3143498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).