(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide

C16H20N4OS — CID 8739794

IUPAC(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1CC
InChIInChI=1S/C16H20N4OS/c1-4-11-17-15(21)12(3)22-16-19-18-14(20(16)5-2)13-9-7-6-8-10-13/h4,6-10,12H,1,5,11H2,2-3H3,(H,17,21)/t12-/m1/s1
InChIKeyPXGLTAOXTFKUEU-GFCCVEGCSA-N
MW316.43 g/mol
LogP2.75
Rot. Bonds7

About (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide

(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 8739794) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
PubChem CID8739794
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1CC
InChIInChI=1S/C16H20N4OS/c1-4-11-17-15(21)12(3)22-16-19-18-14(20(16)5-2)13-9-7-6-8-10-13/h4,6-10,12H,1,5,11H2,2-3H3,(H,17,21)/t12-/m1/s1
InChIKeyPXGLTAOXTFKUEU-GFCCVEGCSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.75
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

(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739903
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421996
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8851994
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235558
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7625584
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8739864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide (CID 8739794) is (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1CC.
What is the InChIKey of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is PXGLTAOXTFKUEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-4-11-17-15(21)12(3)22-16-19-18-14(20(16)5-2)13-9-7-6-8-10-13/h4,6-10,12H,1,5,11H2,2-3H3,(H,17,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 316.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 8739794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).