2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide

C18H24N4O3S — CID 18134384

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C18H24N4O3S/c1-4-22(10-12-5-8-14(24-2)15(9-12)25-3)16(23)11-26-18-19-17(20-21-18)13-6-7-13/h5,8-9,13H,4,6-7,10-11H2,1-3H3,(H,19,20,21)
InChIKeyWFPMZRVQWIKIFA-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.84
Rot. Bonds9

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide (PubChem CID 18134384) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
PubChem CID18134384
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C18H24N4O3S/c1-4-22(10-12-5-8-14(24-2)15(9-12)25-3)16(23)11-26-18-19-17(20-21-18)13-6-7-13/h5,8-9,13H,4,6-7,10-11H2,1-3H3,(H,19,20,21)
InChIKeyWFPMZRVQWIKIFA-UHFFFAOYSA-N
XLogP2.84
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290099
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 78815223
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 17431308
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 37063618
N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
CID 46655434
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955256
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582050
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 16961494
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27971577
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661092
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 38843447

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide (CID 18134384) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1n[nH]c(C2CC2)n1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
The InChIKey is WFPMZRVQWIKIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-4-22(10-12-5-8-14(24-2)15(9-12)25-3)16(23)11-26-18-19-17(20-21-18)13-6-7-13/h5,8-9,13H,4,6-7,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide has a molecular weight of 376.48 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide is sourced from PubChem (CID 18134384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).