3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide

C25H31N5O3S — CID 55448559

IUPAC3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-19(2)13-15-30-23(17-33-21-11-7-4-8-12-21)27-28-25(30)34-18-24(32)29(16-14-22(26)31)20-9-5-3-6-10-20/h3-12,19H,13-18H2,1-2H3,(H2,26,31)
InChIKeyGKOOJIDTGKVDDQ-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.90
Rot. Bonds13

About 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide

3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide (PubChem CID 55448559) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
PubChem CID55448559
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-19(2)13-15-30-23(17-33-21-11-7-4-8-12-21)27-28-25(30)34-18-24(32)29(16-14-22(26)31)20-9-5-3-6-10-20/h3-12,19H,13-18H2,1-2H3,(H2,26,31)
InChIKeyGKOOJIDTGKVDDQ-UHFFFAOYSA-N
XLogP3.90
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide with MolForge

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Related Compounds

3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24574199
3-(N-[2-(1-methylimidazol-2-yl)sulfanylacetyl]anilino)propanamide
CID 27312364
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811356
3-(N-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
CID 33014659
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 55322797
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 92786947
1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42988339
ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29459093

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide (CID 55448559) is 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide is CC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N(CCC(N)=O)c1ccccc1.
What is the InChIKey of 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide?
The InChIKey is GKOOJIDTGKVDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-19(2)13-15-30-23(17-33-21-11-7-4-8-12-21)27-28-25(30)34-18-24(32)29(16-14-22(26)31)20-9-5-3-6-10-20/h3-12,19H,13-18H2,1-2H3,(H2,26,31).
What are the key properties of 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide?
3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide has a molecular weight of 481.62 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide is sourced from PubChem (CID 55448559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).