N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H24N4O3S — CID 17137184

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)NCc2cc(OC)cc(OC)c2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-4-19-23-24-21(25(19)16-8-6-5-7-9-16)29-14-20(26)22-13-15-10-17(27-2)12-18(11-15)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyJETBLSKCIJQAOQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.26
Rot. Bonds9

About N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17137184) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17137184
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nnc(SCC(=O)NCc2cc(OC)cc(OC)c2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-4-19-23-24-21(25(19)16-8-6-5-7-9-16)29-14-20(26)22-13-15-10-17(27-2)12-18(11-15)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyJETBLSKCIJQAOQ-UHFFFAOYSA-N
XLogP3.26
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 37137588
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 112784155
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2213567
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27940495

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17137184) is N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nnc(SCC(=O)NCc2cc(OC)cc(OC)c2)n1-c1ccccc1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JETBLSKCIJQAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-19-23-24-21(25(19)16-8-6-5-7-9-16)29-14-20(26)22-13-15-10-17(27-2)12-18(11-15)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17137184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).