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

About 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

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 (PubChem CID 24578063) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	24578063
Molecular Formula	C24H33N5O2S
Molecular Weight	455.63 g/mol
Exact Mass	455.24
IUPAC Name	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
SMILES	CC(C)Cn1c(CCC(N)=O)nnc1SC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChI	InChI=1S/C24H33N5O2S/c1-15(2)14-29-22(12-11-21(25)31)26-27-23(29)32-16(3)19(30)13-20-24(4,5)17-9-7-8-10-18(17)28(20)6/h7-10,13,15-16H,11-12,14H2,1-6H3,(H2,25,31)/b20-13+
InChIKey	OHDCVGCOTXFPPT-DEDYPNTBSA-N
XLogP	3.71
TPSA	94.11 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Cn1c(CCC(N)=O)nnc1SC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C.

What is the InChIKey of 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?

The InChIKey is OHDCVGCOTXFPPT-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-15(2)14-29-22(12-11-21(25)31)26-27-23(29)32-16(3)19(30)13-20-24(4,5)17-9-7-8-10-18(17)28(20)6/h7-10,13,15-16H,11-12,14H2,1-6H3,(H2,25,31)/b20-13+.

What are the key properties of 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?

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 has a molecular weight of 455.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 24578063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).