2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C16H27N5O3S — CID 70706806

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n[nH]1
InChIInChI=1S/C16H27N5O3S/c1-2-14-17-16(19-18-14)25-11-15(23)21-8-12(13(9-21)10-22)7-20-3-5-24-6-4-20/h12-13,22H,2-11H2,1H3,(H,17,18,19)/t12-,13-/m1/s1
InChIKeyXIKKFUPMRMDYAJ-CHWSQXEVSA-N
MW369.49 g/mol
LogP-0.14
Rot. Bonds7

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70706806) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID70706806
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n[nH]1
InChIInChI=1S/C16H27N5O3S/c1-2-14-17-16(19-18-14)25-11-15(23)21-8-12(13(9-21)10-22)7-20-3-5-24-6-4-20/h12-13,22H,2-11H2,1H3,(H,17,18,19)/t12-,13-/m1/s1
InChIKeyXIKKFUPMRMDYAJ-CHWSQXEVSA-N
XLogP-0.14
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 70706806) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone is CCc1nc(SCC(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XIKKFUPMRMDYAJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-2-14-17-16(19-18-14)25-11-15(23)21-8-12(13(9-21)10-22)7-20-3-5-24-6-4-20/h12-13,22H,2-11H2,1H3,(H,17,18,19)/t12-,13-/m1/s1.
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70706806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).