N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H28N4O2S — CID 17047333

IUPACN-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCSc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-33-24-15-9-8-12-22(24)20-28-26(32)18-19-34-27-30-29-25(17-16-21-10-4-2-5-11-21)31(27)23-13-6-3-7-14-23/h2-15H,16-20H2,1H3,(H,28,32)
InChIKeyFATNGWPYLNKGQW-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.86
Rot. Bonds11

About N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17047333) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17047333
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCSc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-33-24-15-9-8-12-22(24)20-28-26(32)18-19-34-27-30-29-25(17-16-21-10-4-2-5-11-21)31(27)23-13-6-3-7-14-23/h2-15H,16-20H2,1H3,(H,28,32)
InChIKeyFATNGWPYLNKGQW-UHFFFAOYSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 67560272
N-benzyl-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047753
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 17047794
N-[(2-methoxyphenyl)methyl]-5-[5-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856073
3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 11420822
N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856012
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17047333) is N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1CNC(=O)CCSc1nnc(CCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FATNGWPYLNKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-33-24-15-9-8-12-22(24)20-28-26(32)18-19-34-27-30-29-25(17-16-21-10-4-2-5-11-21)31(27)23-13-6-3-7-14-23/h2-15H,16-20H2,1H3,(H,28,32).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 472.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17047333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).