3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

C21H26N4O4S — CID 90687065

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(N)n3)C(=O)O2)cc1
InChIInChI=1S/C21H26N4O4S/c1-28-15-8-6-13(7-9-15)10-11-21(14-4-2-3-5-14)12-16(26)17(18(27)29-21)30-20-23-19(22)24-25-20/h6-9,14,17H,2-5,10-12H2,1H3,(H3,22,23,24,25)
InChIKeyDZJFZIDUJUBZIO-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.93
Rot. Bonds7

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 90687065) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
PubChem CID90687065
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(N)n3)C(=O)O2)cc1
InChIInChI=1S/C21H26N4O4S/c1-28-15-8-6-13(7-9-15)10-11-21(14-4-2-3-5-14)12-16(26)17(18(27)29-21)30-20-23-19(22)24-25-20/h6-9,14,17H,2-5,10-12H2,1H3,(H3,22,23,24,25)
InChIKeyDZJFZIDUJUBZIO-UHFFFAOYSA-N
XLogP2.93
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689571
6-Cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 9982928
6-Cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 10411208
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10433871

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (CID 90687065) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(N)n3)C(=O)O2)cc1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is DZJFZIDUJUBZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-28-15-8-6-13(7-9-15)10-11-21(14-4-2-3-5-14)12-16(26)17(18(27)29-21)30-20-23-19(22)24-25-20/h6-9,14,17H,2-5,10-12H2,1H3,(H3,22,23,24,25).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 430.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90687065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).