3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C19H23ClN4O4S — CID 55516676

IUPAC3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2cc(Cl)cc3c2OCOC3)n1CC1CCCO1
InChIInChI=1S/C19H23ClN4O4S/c20-14-6-12-9-26-11-28-18(12)13(7-14)10-29-19-23-22-17(4-3-16(21)25)24(19)8-15-2-1-5-27-15/h6-7,15H,1-5,8-11H2,(H2,21,25)
InChIKeyFWIRUSGOHMXQKU-UHFFFAOYSA-N
MW438.94 g/mol
LogP2.69
Rot. Bonds8

About 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 55516676) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID55516676
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2cc(Cl)cc3c2OCOC3)n1CC1CCCO1
InChIInChI=1S/C19H23ClN4O4S/c20-14-6-12-9-26-11-28-18(12)13(7-14)10-29-19-23-22-17(4-3-16(21)25)24(19)8-15-2-1-5-27-15/h6-7,15H,1-5,8-11H2,(H2,21,25)
InChIKeyFWIRUSGOHMXQKU-UHFFFAOYSA-N
XLogP2.69
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide 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-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole-5-sulfonamide
CID 98335001
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 27065007
3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046081
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 26345375
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 55516676) is 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2cc(Cl)cc3c2OCOC3)n1CC1CCCO1.
What is the InChIKey of 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is FWIRUSGOHMXQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c20-14-6-12-9-26-11-28-18(12)13(7-14)10-29-19-23-22-17(4-3-16(21)25)24(19)8-15-2-1-5-27-15/h6-7,15H,1-5,8-11H2,(H2,21,25).
What are the key properties of 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 438.94 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55516676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).