N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C18H24N4O3S — CID 43057825

IUPACN-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C18H24N4O3S/c1-2-5-16-20-21-18(26)22(16)11-17(23)19-13-6-3-7-14(10-13)25-12-15-8-4-9-24-15/h3,6-7,10,15H,2,4-5,8-9,11-12H2,1H3,(H,19,23)(H,21,26)
InChIKeyKOUQAYGYKWYBJD-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.09
Rot. Bonds8

About N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 43057825) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID43057825
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C18H24N4O3S/c1-2-5-16-20-21-18(26)22(16)11-17(23)19-13-6-3-7-14(10-13)25-12-15-8-4-9-24-15/h3,6-7,10,15H,2,4-5,8-9,11-12H2,1H3,(H,19,23)(H,21,26)
InChIKeyKOUQAYGYKWYBJD-UHFFFAOYSA-N
XLogP3.09
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 124552881
2-(dipropylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54818764
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
2-(9-oxoacridin-10-yl)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 42950421
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119713691
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
2-(2,4-dimethylphenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 17141795
2-(N-ethylanilino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54808947
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(4-propanoylphenoxy)acetamide
CID 46449164
N-[3-(2-methylprop-2-enoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828653
3-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119713717

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 43057825) is N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is KOUQAYGYKWYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-2-5-16-20-21-18(26)22(16)11-17(23)19-13-6-3-7-14(10-13)25-12-15-8-4-9-24-15/h3,6-7,10,15H,2,4-5,8-9,11-12H2,1H3,(H,19,23)(H,21,26).
What are the key properties of N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 376.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 43057825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).