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

C19H26N4O3S — CID 3173668

IUPACN,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1
InChIInChI=1S/C19H26N4O3S/c1-3-22(4-2)17(25)13-27-19-21-20-18(14-7-9-15(24)10-8-14)23(19)12-16-6-5-11-26-16/h7-10,16,24H,3-6,11-13H2,1-2H3
InChIKeyIXPGYXCLSAFMMB-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.79
Rot. Bonds8

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

N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3173668) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3173668
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1
InChIInChI=1S/C19H26N4O3S/c1-3-22(4-2)17(25)13-27-19-21-20-18(14-7-9-15(24)10-8-14)23(19)12-16-6-5-11-26-16/h7-10,16,24H,3-6,11-13H2,1-2H3
InChIKeyIXPGYXCLSAFMMB-UHFFFAOYSA-N
XLogP2.79
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3173668) is N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1.
What is the InChIKey of N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IXPGYXCLSAFMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-3-22(4-2)17(25)13-27-19-21-20-18(14-7-9-15(24)10-8-14)23(19)12-16-6-5-11-26-16/h7-10,16,24H,3-6,11-13H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3173668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).