2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide

C25H32N4O3S — CID 43883262

IUPAC2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCOc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3ccccc3C)n2CC(C)C)c1
InChIInChI=1S/C25H32N4O3S/c1-16(2)15-29-23(18(4)32-21-12-9-11-20(14-21)31-6)27-28-25(29)33-19(5)24(30)26-22-13-8-7-10-17(22)3/h7-14,16,18-19H,15H2,1-6H3,(H,26,30)
InChIKeyIPKUBBZLFVDPFL-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.51
Rot. Bonds10

About 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide

2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 43883262) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
PubChem CID43883262
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCOc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3ccccc3C)n2CC(C)C)c1
InChIInChI=1S/C25H32N4O3S/c1-16(2)15-29-23(18(4)32-21-12-9-11-20(14-21)31-6)27-28-25(29)33-19(5)24(30)26-22-13-8-7-10-17(22)3/h7-14,16,18-19H,15H2,1-6H3,(H,26,30)
InChIKeyIPKUBBZLFVDPFL-UHFFFAOYSA-N
XLogP5.51
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43869572
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43883444
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43870480
3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43883351
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091
N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883376
N-(2-chlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883347
N-(2-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883198
N-(3-acetylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870199
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 78763360
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43883355
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869638

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide (CID 43883262) is 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide is COc1cccc(OC(C)c2nnc(SC(C)C(=O)Nc3ccccc3C)n2CC(C)C)c1.
What is the InChIKey of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The InChIKey is IPKUBBZLFVDPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-16(2)15-29-23(18(4)32-21-12-9-11-20(14-21)31-6)27-28-25(29)33-19(5)24(30)26-22-13-8-7-10-17(22)3/h7-14,16,18-19H,15H2,1-6H3,(H,26,30).
What are the key properties of 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 468.62 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 43883262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).