1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H25N5O2S — CID 78774047

IUPAC1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCN1CCN(C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-21-9-11-22(12-10-21)17(24)13-26-18-20-19-14(2)23(18)15-5-7-16(25-3)8-6-15/h5-8H,4,9-13H2,1-3H3
InChIKeyMLKNYURNEZTBQP-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.84
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78774047) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78774047
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCN1CCN(C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-21-9-11-22(12-10-21)17(24)13-26-18-20-19-14(2)23(18)15-5-7-16(25-3)8-6-15/h5-8H,4,9-13H2,1-3H3
InChIKeyMLKNYURNEZTBQP-UHFFFAOYSA-N
XLogP1.84
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
1-[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-methylpiperidine-4-carboxamide
CID 43064080
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 23887372
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 78762971
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112843674
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917621
1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23831181
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456142
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78774047) is 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCN1CCN(C(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MLKNYURNEZTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-21-9-11-22(12-10-21)17(24)13-26-18-20-19-14(2)23(18)15-5-7-16(25-3)8-6-15/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 375.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78774047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).