3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C18H24N4O3S — CID 46822901

IUPAC3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCOc1cccc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c1
InChIInChI=1S/C18H24N4O3S/c1-12(2)10-22-17(8-7-16(19)24)20-21-18(22)26-11-15(23)13-5-4-6-14(9-13)25-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,19,24)
InChIKeyQFVWKDJYSHOQKY-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.34
Rot. Bonds10

About 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 46822901) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID46822901
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCOc1cccc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c1
InChIInChI=1S/C18H24N4O3S/c1-12(2)10-22-17(8-7-16(19)24)20-21-18(22)26-11-15(23)13-5-4-6-14(9-13)25-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,19,24)
InChIKeyQFVWKDJYSHOQKY-UHFFFAOYSA-N
XLogP2.34
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
3-[5-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8964285
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43883355
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 29252467
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650
3-[4-(2-methylpropyl)-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8963665
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 46822901) is 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is COc1cccc(C(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)c1.
What is the InChIKey of 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is QFVWKDJYSHOQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12(2)10-22-17(8-7-16(19)24)20-21-18(22)26-11-15(23)13-5-4-6-14(9-13)25-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,19,24).
What are the key properties of 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 376.48 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 46822901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).