3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C22H24N4O3S — CID 42941068

IUPAC3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N4O3S/c1-14(21(28)17-8-7-15-4-2-5-16(15)12-17)30-22-25-24-20(10-9-19(23)27)26(22)13-18-6-3-11-29-18/h3,6-8,11-12,14H,2,4-5,9-10,13H2,1H3,(H2,23,27)
InChIKeyYSMOODQLOZSKPX-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.19
Rot. Bonds9

About 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 42941068) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID42941068
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N4O3S/c1-14(21(28)17-8-7-15-4-2-5-16(15)12-17)30-22-25-24-20(10-9-19(23)27)26(22)13-18-6-3-11-29-18/h3,6-8,11-12,14H,2,4-5,9-10,13H2,1H3,(H2,23,27)
InChIKeyYSMOODQLOZSKPX-UHFFFAOYSA-N
XLogP3.19
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55517265
3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 42936208
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 55541231
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55540839
3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 95788549
(2R)-1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51929619
1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16586872
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 42941068) is 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is CC(Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is YSMOODQLOZSKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(21(28)17-8-7-15-4-2-5-16(15)12-17)30-22-25-24-20(10-9-19(23)27)26(22)13-18-6-3-11-29-18/h3,6-8,11-12,14H,2,4-5,9-10,13H2,1H3,(H2,23,27).
What are the key properties of 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 424.53 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 42941068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).