2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole

C20H24N4O3S — CID 75398765

IUPAC2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nnc(SC(C)c3ncc(C)o3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H24N4O3S/c1-13-11-21-19(27-13)14(2)28-20-23-22-18(15-6-8-16(25-3)9-7-15)24(20)12-17-5-4-10-26-17/h6-9,11,14,17H,4-5,10,12H2,1-3H3
InChIKeyISGQXMWTGCPMFM-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.28
Rot. Bonds7

About 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole

2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole (PubChem CID 75398765) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
PubChem CID75398765
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nnc(SC(C)c3ncc(C)o3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H24N4O3S/c1-13-11-21-19(27-13)14(2)28-20-23-22-18(15-6-8-16(25-3)9-7-15)24(20)12-17-5-4-10-26-17/h6-9,11,14,17H,4-5,10,12H2,1-3H3
InChIKeyISGQXMWTGCPMFM-UHFFFAOYSA-N
XLogP4.28
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 30823954
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16537662
2-[(1R)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40891501
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41071474
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557730
3-tert-butyl-5-[1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55551034
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
CID 24561393

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole (CID 75398765) is 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole is COc1ccc(-c2nnc(SC(C)c3ncc(C)o3)n2CC2CCCO2)cc1.
What is the InChIKey of 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole?
The InChIKey is ISGQXMWTGCPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-11-21-19(27-13)14(2)28-20-23-22-18(15-6-8-16(25-3)9-7-15)24(20)12-17-5-4-10-26-17/h6-9,11,14,17H,4-5,10,12H2,1-3H3.
What are the key properties of 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole?
2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole has a molecular weight of 400.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 75398765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).