3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine

C23H29N5S — CID 18516596

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine
SMILESCn1c(SCCCNCCCC2Cc3ccccc3C2)nnc1-c1cccnc1
InChIInChI=1S/C23H29N5S/c1-28-22(21-10-5-12-25-17-21)26-27-23(28)29-14-6-13-24-11-4-7-18-15-19-8-2-3-9-20(19)16-18/h2-3,5,8-10,12,17-18,24H,4,6-7,11,13-16H2,1H3
InChIKeyXGPPAFSTFGXHRJ-UHFFFAOYSA-N
MW407.59 g/mol
LogP4.14
Rot. Bonds10

About 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine

3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine (PubChem CID 18516596) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine
PubChem CID18516596
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine
SMILESCn1c(SCCCNCCCC2Cc3ccccc3C2)nnc1-c1cccnc1
InChIInChI=1S/C23H29N5S/c1-28-22(21-10-5-12-25-17-21)26-27-23(28)29-14-6-13-24-11-4-7-18-15-19-8-2-3-9-20(19)16-18/h2-3,5,8-10,12,17-18,24H,4,6-7,11,13-16H2,1H3
InChIKeyXGPPAFSTFGXHRJ-UHFFFAOYSA-N
XLogP4.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine 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

3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 17395570
2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-6,7,8,9-tetrahydro-5H-[1,3]oxazolo[4,5-h][1]benzazepine
CID 91111192
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 126827285
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
N-cyclohexyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764038
(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533644
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine (CID 18516596) is 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine is Cn1c(SCCCNCCCC2Cc3ccccc3C2)nnc1-c1cccnc1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine?
The InChIKey is XGPPAFSTFGXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-28-22(21-10-5-12-25-17-21)26-27-23(28)29-14-6-13-24-11-4-7-18-15-19-8-2-3-9-20(19)16-18/h2-3,5,8-10,12,17-18,24H,4,6-7,11,13-16H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine?
3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine has a molecular weight of 407.59 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-N-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]propan-1-amine is sourced from PubChem (CID 18516596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).