(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

C17H19FN4OS — CID 8851994

IUPAC(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC=C
InChIInChI=1S/C17H19FN4OS/c1-4-10-19-16(23)12(3)24-17-21-20-15(22(17)11-5-2)13-6-8-14(18)9-7-13/h4-9,12H,1-2,10-11H2,3H3,(H,19,23)/t12-/m0/s1
InChIKeyUDKSPJLGDJFQCD-LBPRGKRZSA-N
MW346.43 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 8851994) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID8851994
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC=C
InChIInChI=1S/C17H19FN4OS/c1-4-10-19-16(23)12(3)24-17-21-20-15(22(17)11-5-2)13-6-8-14(18)9-7-13/h4-9,12H,1-2,10-11H2,3H3,(H,19,23)/t12-/m0/s1
InChIKeyUDKSPJLGDJFQCD-LBPRGKRZSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235558
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168940
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7876404
4-[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 4779787
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985
(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851959
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739794
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739903
(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168968
(2R)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8938885
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 8851994) is (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC=C.
What is the InChIKey of (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is UDKSPJLGDJFQCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-4-10-19-16(23)12(3)24-17-21-20-15(22(17)11-5-2)13-6-8-14(18)9-7-13/h4-9,12H,1-2,10-11H2,3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 346.43 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 8851994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).