4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine

C23H20N4O2S — CID 2480714

IUPAC4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1-n1c(SC[C@@H]2COc3ccccc3O2)nnc1-c1ccncc1
InChIInChI=1S/C23H20N4O2S/c1-16-6-2-3-7-19(16)27-22(17-10-12-24-13-11-17)25-26-23(27)30-15-18-14-28-20-8-4-5-9-21(20)29-18/h2-13,18H,14-15H2,1H3/t18-/m0/s1
InChIKeyKUMYAXRTXAFSKI-SFHVURJKSA-N
MW416.51 g/mol
LogP4.57
Rot. Bonds5

About 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 2480714) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID2480714
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccccc1-n1c(SC[C@@H]2COc3ccccc3O2)nnc1-c1ccncc1
InChIInChI=1S/C23H20N4O2S/c1-16-6-2-3-7-19(16)27-22(17-10-12-24-13-11-17)25-26-23(27)30-15-18-14-28-20-8-4-5-9-21(20)29-18/h2-13,18H,14-15H2,1H3/t18-/m0/s1
InChIKeyKUMYAXRTXAFSKI-SFHVURJKSA-N
XLogP4.57
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine 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-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2102182
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7434337
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7434338
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
N-(2-ethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536336
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3339066
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 25393758

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 2480714) is 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccccc1-n1c(SC[C@@H]2COc3ccccc3O2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KUMYAXRTXAFSKI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-16-6-2-3-7-19(16)27-22(17-10-12-24-13-11-17)25-26-23(27)30-15-18-14-28-20-8-4-5-9-21(20)29-18/h2-13,18H,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 416.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2480714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).