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

C16H19N3O2S — CID 855132

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C1CC1
InChIInChI=1S/C16H19N3O2S/c1-3-19-15(12-4-5-12)17-18-16(19)22-10-14(20)11-6-8-13(21-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyWPBIIHNEBYTKOM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.16
Rot. Bonds7

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

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 855132) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID855132
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C1CC1
InChIInChI=1S/C16H19N3O2S/c1-3-19-15(12-4-5-12)17-18-16(19)22-10-14(20)11-6-8-13(21-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyWPBIIHNEBYTKOM-UHFFFAOYSA-N
XLogP3.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457141
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645388
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
2-(5-Cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,5-dimethoxy-phenyl)-ethanone
CID 652462
1-(2,5-Dimethoxy-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654177
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457209
2-(4-methoxyphenyl)-N-[1-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 2977034

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 855132) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is WPBIIHNEBYTKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-19-15(12-4-5-12)17-18-16(19)22-10-14(20)11-6-8-13(21-2)9-7-11/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 855132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).