2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C20H25FN4O3S — CID 25163394

IUPAC2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SC(C)C(=O)NCC1CCCO1
InChIInChI=1S/C20H25FN4O3S/c1-3-10-25-18(13-28-16-8-6-15(21)7-9-16)23-24-20(25)29-14(2)19(26)22-12-17-5-4-11-27-17/h3,6-9,14,17H,1,4-5,10-13H2,2H3,(H,22,26)
InChIKeyFJQUSHXMQHHOTD-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.96
Rot. Bonds10

About 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 25163394) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID25163394
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SC(C)C(=O)NCC1CCCO1
InChIInChI=1S/C20H25FN4O3S/c1-3-10-25-18(13-28-16-8-6-15(21)7-9-16)23-24-20(25)29-14(2)19(26)22-12-17-5-4-11-27-17/h3,6-9,14,17H,1,4-5,10-13H2,2H3,(H,22,26)
InChIKeyFJQUSHXMQHHOTD-UHFFFAOYSA-N
XLogP2.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 25163394) is 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is C=CCn1c(COc2ccc(F)cc2)nnc1SC(C)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is FJQUSHXMQHHOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-3-10-25-18(13-28-16-8-6-15(21)7-9-16)23-24-20(25)29-14(2)19(26)22-12-17-5-4-11-27-17/h3,6-9,14,17H,1,4-5,10-13H2,2H3,(H,22,26).
What are the key properties of 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 420.51 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 25163394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).