2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C16H21N3O2S — CID 3214898

IUPAC2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C
InChIInChI=1S/C16H21N3O2S/c1-12(2)15-17-18-16(19(15)9-10-21-3)22-11-14(20)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyPFNLNNLCSVEJGR-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.02
Rot. Bonds8

About 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 3214898) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID3214898
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C
InChIInChI=1S/C16H21N3O2S/c1-12(2)15-17-18-16(19(15)9-10-21-3)22-11-14(20)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyPFNLNNLCSVEJGR-UHFFFAOYSA-N
XLogP3.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 3214901
N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212558
2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3212560
N-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214913
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3212545
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43869119
N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
N-(2,4-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214904
N-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212551
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360363
1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43866880

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 3214898) is 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is PFNLNNLCSVEJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12(2)15-17-18-16(19(15)9-10-21-3)22-11-14(20)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 319.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3214898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).