(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C26H28N4O3S — CID 24577615

IUPAC(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCC(Sc1nnc(C2COc3ccccc3O2)n1C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H28N4O3S/c1-16(19(31)14-23-26(2,3)17-10-6-7-11-18(17)29(23)4)34-25-28-27-24(30(25)5)22-15-32-20-12-8-9-13-21(20)33-22/h6-14,16,22H,15H2,1-5H3/b23-14-
InChIKeyLAWILHPERAEMSV-UCQKPKSFSA-N
MW476.60 g/mol
LogP4.69
Rot. Bonds5

About (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24577615) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID24577615
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCC(Sc1nnc(C2COc3ccccc3O2)n1C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H28N4O3S/c1-16(19(31)14-23-26(2,3)17-10-6-7-11-18(17)29(23)4)34-25-28-27-24(30(25)5)22-15-32-20-12-8-9-13-21(20)33-22/h6-14,16,22H,15H2,1-5H3/b23-14-
InChIKeyLAWILHPERAEMSV-UCQKPKSFSA-N
XLogP4.69
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014515
(1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577244
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 43014512
(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600723
N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 41030543
6-amino-5-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 29333904
(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 30002865
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 46810631
(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577673
(2R)-N-(3-chlorophenyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40794975
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600548

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24577615) is (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is CC(Sc1nnc(C2COc3ccccc3O2)n1C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is LAWILHPERAEMSV-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-16(19(31)14-23-26(2,3)17-10-6-7-11-18(17)29(23)4)34-25-28-27-24(30(25)5)22-15-32-20-12-8-9-13-21(20)33-22/h6-14,16,22H,15H2,1-5H3/b23-14-.
What are the key properties of (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 476.60 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24577615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).