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

C21H26N4O4S — CID 54689571

IUPAC5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
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/h6-9,14,26H,2-5,10-12H2,1H3,(H3,22,23,24,25)
InChIKeyWLKDNUQCNPKHSI-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.77
Rot. Bonds7

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

5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54689571) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54689571
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
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/h6-9,14,26H,2-5,10-12H2,1H3,(H3,22,23,24,25)
InChIKeyWLKDNUQCNPKHSI-UHFFFAOYSA-N
XLogP3.77
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one (CID 54689571) is 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(N)n3)C(=O)O2)cc1.
What is the InChIKey of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is WLKDNUQCNPKHSI-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/h6-9,14,26H,2-5,10-12H2,1H3,(H3,22,23,24,25).
What are the key properties of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 430.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54689571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).