N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide

C24H26N4O5S — CID 653486

IUPACN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide
SMILESCOc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)ccc1NC(C)=O
InChIInChI=1S/C24H26N4O5S/c1-15(29)25-20-10-7-17(12-22(20)32-2)21(31)14-34-24-27-26-23(16-5-8-18(30)9-6-16)28(24)13-19-4-3-11-33-19/h5-10,12,19,30H,3-4,11,13-14H2,1-2H3,(H,25,29)
InChIKeyMGPXMIKEKZBVSK-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.77
Rot. Bonds9

About N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide

N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide (PubChem CID 653486) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide
PubChem CID653486
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide
SMILESCOc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)ccc1NC(C)=O
InChIInChI=1S/C24H26N4O5S/c1-15(29)25-20-10-7-17(12-22(20)32-2)21(31)14-34-24-27-26-23(16-5-8-18(30)9-6-16)28(24)13-19-4-3-11-33-19/h5-10,12,19,30H,3-4,11,13-14H2,1-2H3,(H,25,29)
InChIKeyMGPXMIKEKZBVSK-UHFFFAOYSA-N
XLogP3.77
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide (CID 653486) is N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide is COc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)ccc1NC(C)=O.
What is the InChIKey of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide?
The InChIKey is MGPXMIKEKZBVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15(29)25-20-10-7-17(12-22(20)32-2)21(31)14-34-24-27-26-23(16-5-8-18(30)9-6-16)28(24)13-19-4-3-11-33-19/h5-10,12,19,30H,3-4,11,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide?
N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide has a molecular weight of 482.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 653486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).