4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C20H19N4O3S- — CID 6971949

IUPAC4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H20N4O3S/c25-19(26)16-5-3-14(4-6-16)13-28-20-23-22-18(15-7-9-21-10-8-15)24(20)12-17-2-1-11-27-17/h3-10,17H,1-2,11-13H2,(H,25,26)/p-1/t17-/m0/s1
InChIKeyXUTITNYKUJXAPQ-KRWDZBQOSA-M
MW395.46 g/mol
LogP2.17
Rot. Bonds7

About 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 6971949) has the molecular formula C20H19N4O3S- and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID6971949
Molecular FormulaC20H19N4O3S-
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H20N4O3S/c25-19(26)16-5-3-14(4-6-16)13-28-20-23-22-18(15-7-9-21-10-8-15)24(20)12-17-2-1-11-27-17/h3-10,17H,1-2,11-13H2,(H,25,26)/p-1/t17-/m0/s1
InChIKeyXUTITNYKUJXAPQ-KRWDZBQOSA-M
XLogP2.17
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate 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-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
4-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168399
N-(4-acetylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168384
3-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 6914701
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
ethyl 4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1156654
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168395

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 6971949) is 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is O=C([O-])c1ccc(CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is XUTITNYKUJXAPQ-KRWDZBQOSA-M. The full InChI is InChI=1S/C20H20N4O3S/c25-19(26)16-5-3-14(4-6-16)13-28-20-23-22-18(15-7-9-21-10-8-15)24(20)12-17-2-1-11-27-17/h3-10,17H,1-2,11-13H2,(H,25,26)/p-1/t17-/m0/s1.
What are the key properties of 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 395.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 6971949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).