2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

C20H24F3N5O3S — CID 24601721

IUPAC2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1CC1CCCO1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H24F3N5O3S/c1-12(18(29)24-15-5-4-14(21)16(22)17(15)23)32-20-26-25-19(27-6-9-30-10-7-27)28(20)11-13-3-2-8-31-13/h4-5,12-13H,2-3,6-11H2,1H3,(H,24,29)
InChIKeyKNMGIMWFZCMTCJ-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.83
Rot. Bonds7

About 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 24601721) has the molecular formula C20H24F3N5O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID24601721
Molecular FormulaC20H24F3N5O3S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC Name2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1CC1CCCO1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H24F3N5O3S/c1-12(18(29)24-15-5-4-14(21)16(22)17(15)23)32-20-26-25-19(27-6-9-30-10-7-27)28(20)11-13-3-2-8-31-13/h4-5,12-13H,2-3,6-11H2,1H3,(H,24,29)
InChIKeyKNMGIMWFZCMTCJ-UHFFFAOYSA-N
XLogP2.83
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24601769
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 16585657
N-(4-ethoxyphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16585674
4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 24591568
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992292
N-(2-fluoro-4-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585632
(2R)-2-[[5-(4-methylpiperidin-1-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 42144660
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24601790
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84894913
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8992355
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 166199276
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 74637383

Frequently Asked Questions

What is the IUPAC name of 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 24601721) is 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is CC(Sc1nnc(N2CCOCC2)n1CC1CCCO1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is KNMGIMWFZCMTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3S/c1-12(18(29)24-15-5-4-14(21)16(22)17(15)23)32-20-26-25-19(27-6-9-30-10-7-27)28(20)11-13-3-2-8-31-13/h4-5,12-13H,2-3,6-11H2,1H3,(H,24,29).
What are the key properties of 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 471.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 24601721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).