2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

C19H23FN4OS — CID 55468279

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)C(C)c2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C19H23FN4OS/c1-4-11-24-18(15-5-6-15)21-22-19(24)26-12-17(25)23(3)13(2)14-7-9-16(20)10-8-14/h4,7-10,13,15H,1,5-6,11-12H2,2-3H3
InChIKeyCCIAKUWOKSORGQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.79
Rot. Bonds8

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 55468279) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID55468279
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)C(C)c2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C19H23FN4OS/c1-4-11-24-18(15-5-6-15)21-22-19(24)26-12-17(25)23(3)13(2)14-7-9-16(20)10-8-14/h4,7-10,13,15H,1,5-6,11-12H2,2-3H3
InChIKeyCCIAKUWOKSORGQ-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55321162
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55648639
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46672958
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18129067
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573712
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629920
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46669128
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 24573703

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 55468279) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is C=CCn1c(SCC(=O)N(C)C(C)c2ccc(F)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is CCIAKUWOKSORGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-4-11-24-18(15-5-6-15)21-22-19(24)26-12-17(25)23(3)13(2)14-7-9-16(20)10-8-14/h4,7-10,13,15H,1,5-6,11-12H2,2-3H3.
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 374.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 55468279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).