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

C24H26N4O4S — CID 3186729

IUPACN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-22(31)25-18-9-5-16(6-10-18)21(30)15-33-24-27-26-23(17-7-11-19(29)12-8-17)28(24)14-20-4-3-13-32-20/h5-12,20,29H,2-4,13-15H2,1H3,(H,25,31)
InChIKeyKFUBYNQHTCRETD-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.15
Rot. Bonds9

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

N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (PubChem CID 3186729) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
PubChem CID3186729
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-22(31)25-18-9-5-16(6-10-18)21(30)15-33-24-27-26-23(17-7-11-19(29)12-8-17)28(24)14-20-4-3-13-32-20/h5-12,20,29H,2-4,13-15H2,1H3,(H,25,31)
InChIKeyKFUBYNQHTCRETD-UHFFFAOYSA-N
XLogP4.15
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]phenyl]propanamide?
The IUPAC name of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (CID 3186729) is N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is KFUBYNQHTCRETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-22(31)25-18-9-5-16(6-10-18)21(30)15-33-24-27-26-23(17-7-11-19(29)12-8-17)28(24)14-20-4-3-13-32-20/h5-12,20,29H,2-4,13-15H2,1H3,(H,25,31).
What are the key properties of N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 466.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]phenyl]propanamide is sourced from PubChem (CID 3186729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).