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

C24H26N4OS — CID 16514173

IUPAC(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C24H26N4OS/c1-16-9-8-10-18(13-16)28-17(2)25-26-23(28)30-15-19(29)14-22-24(3,4)20-11-6-7-12-21(20)27(22)5/h6-14H,15H2,1-5H3/b22-14-
InChIKeyNTOZSKHJKJATHU-HMAPJEAMSA-N
MW418.57 g/mol
LogP4.86
Rot. Bonds5

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

(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 16514173) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID16514173
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C24H26N4OS/c1-16-9-8-10-18(13-16)28-17(2)25-26-23(28)30-15-19(29)14-22-24(3,4)20-11-6-7-12-21(20)27(22)5/h6-14H,15H2,1-5H3/b22-14-
InChIKeyNTOZSKHJKJATHU-HMAPJEAMSA-N
XLogP4.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-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

2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
(3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2379023
1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3272421
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98555600
(3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 16585819
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate
CID 2340719
(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 2402652
1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24523890
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7257224

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 16514173) is (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is Cc1cccc(-n2c(C)nnc2SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is NTOZSKHJKJATHU-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-9-8-10-18(13-16)28-17(2)25-26-23(28)30-15-19(29)14-22-24(3,4)20-11-6-7-12-21(20)27(22)5/h6-14H,15H2,1-5H3/b22-14-.
What are the key properties of (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 418.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 16514173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).