4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione

C18H23N5O3S — CID 90794181

IUPAC4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C2=CC(C)(c3n[nH]c(=S)n3N)ON2)cc1OC1CCCC1
InChIInChI=1S/C18H23N5O3S/c1-18(16-20-21-17(27)23(16)19)10-13(22-26-18)11-7-8-14(24-2)15(9-11)25-12-5-3-4-6-12/h7-10,12,22H,3-6,19H2,1-2H3,(H,21,27)
InChIKeyCMSJFMLWWZAMHY-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.78
Rot. Bonds5

About 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione

4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 90794181) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID90794181
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C2=CC(C)(c3n[nH]c(=S)n3N)ON2)cc1OC1CCCC1
InChIInChI=1S/C18H23N5O3S/c1-18(16-20-21-17(27)23(16)19)10-13(22-26-18)11-7-8-14(24-2)15(9-11)25-12-5-3-4-6-12/h7-10,12,22H,3-6,19H2,1-2H3,(H,21,27)
InChIKeyCMSJFMLWWZAMHY-UHFFFAOYSA-N
XLogP2.78
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 90770857
1-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-2-ethyl-2-methyl-1,3,4-oxadiazol-3-yl]ethanone
CID 91117618
3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-5-piperazin-1-yl-2H-1,2-oxazole
CID 91531973
7-(3-cyclopentyloxy-4-methoxyphenyl)-5-oxa-6-azaspiro[3.5]non-7-ene
CID 91494855
[2-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-2-iminoethyl] acetate
CID 90729149
[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91432284
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazole-5-carbonyl]piperidin-4-one
CID 91203231
[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-cyclopropylmethanone
CID 91270856
3-(3-cyclopentyloxy-4-methoxyphenyl)-2,5-dihydro-1,2-oxazole-5-carbaldehyde
CID 57160895
5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 86616262
1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea
CID 90922806
methyl (5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 10640392

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 90794181) is 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione is COc1ccc(C2=CC(C)(c3n[nH]c(=S)n3N)ON2)cc1OC1CCCC1.
What is the InChIKey of 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CMSJFMLWWZAMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-18(16-20-21-17(27)23(16)19)10-13(22-26-18)11-7-8-14(24-2)15(9-11)25-12-5-3-4-6-12/h7-10,12,22H,3-6,19H2,1-2H3,(H,21,27).
What are the key properties of 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 389.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 90794181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).