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

C14H24N4O2S — CID 650159

IUPAC2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C
InChIInChI=1S/C14H24N4O2S/c1-11(2)13-15-16-14(18(13)8-9-20-3)21-10-12(19)17-6-4-5-7-17/h11H,4-10H2,1-3H3
InChIKeyQWXCGPIPBQUOEU-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.76
Rot. Bonds7

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

2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 650159) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID650159
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C
InChIInChI=1S/C14H24N4O2S/c1-11(2)13-15-16-14(18(13)8-9-20-3)21-10-12(19)17-6-4-5-7-17/h11H,4-10H2,1-3H3
InChIKeyQWXCGPIPBQUOEU-UHFFFAOYSA-N
XLogP1.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.76
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-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[(4-Amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 2374150
2-[5-Propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644603
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 656245
N-Cyclopentyl-2-[4-(2-methoxy-ethyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 24761966
N,N-diethyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212494
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212508
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212512
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 803118
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3212503
1-(3-Methyl-piperidin-1-yl)-2-[5-propyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 3212510
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 648533
2-(4-Methyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 1451285

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-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 650159) is 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QWXCGPIPBQUOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-11(2)13-15-16-14(18(13)8-9-20-3)21-10-12(19)17-6-4-5-7-17/h11H,4-10H2,1-3H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 312.44 g/mol, XLogP of 1.76, 7 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 650159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).