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

C25H28N4OS — CID 24577244

IUPAC(1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H28N4OS/c1-17(31-24-27-26-23(29(24)5)15-18-11-7-6-8-12-18)21(30)16-22-25(2,3)19-13-9-10-14-20(19)28(22)4/h6-14,16-17H,15H2,1-5H3/b22-16-
InChIKeyNKTIXWSGHOODAT-JWGURIENSA-N
MW432.59 g/mol
LogP4.77
Rot. Bonds6

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

(1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24577244) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (1Z)-3-[(5-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID24577244
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCC(Sc1nnc(Cc2ccccc2)n1C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H28N4OS/c1-17(31-24-27-26-23(29(24)5)15-18-11-7-6-8-12-18)21(30)16-22-25(2,3)19-13-9-10-14-20(19)28(22)4/h6-14,16-17H,15H2,1-5H3/b22-16-
InChIKeyNKTIXWSGHOODAT-JWGURIENSA-N
XLogP4.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-(2-methylpropyl)-5-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 24578063
(1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 93145114
(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
(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600723
(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577673
(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 78832438
3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24652064
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140
(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 43036991
(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600548
methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate
CID 24577749
(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 60608761

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[(5-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24577244) is (1Z)-3-[(5-benzyl-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-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is CC(Sc1nnc(Cc2ccccc2)n1C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is NKTIXWSGHOODAT-JWGURIENSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-17(31-24-27-26-23(29(24)5)15-18-11-7-6-8-12-18)21(30)16-22-25(2,3)19-13-9-10-14-20(19)28(22)4/h6-14,16-17H,15H2,1-5H3/b22-16-.
What are the key properties of (1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 432.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24577244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).