(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide

C24H28N4O — CID 9092083

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C24H28N4O/c1-18(2)15-20-9-11-22(12-10-20)19(3)25-24(29)14-13-23-17-28(27-26-23)16-21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3,(H,25,29)/b14-13+/t19-/m0/s1
InChIKeyIFKMGIFHAHBXCY-KQDNUWKFSA-N
MW388.52 g/mol
LogP4.42
Rot. Bonds8

About (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide (PubChem CID 9092083) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
PubChem CID9092083
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C24H28N4O/c1-18(2)15-20-9-11-22(12-10-20)19(3)25-24(29)14-13-23-17-28(27-26-23)16-21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3,(H,25,29)/b14-13+/t19-/m0/s1
InChIKeyIFKMGIFHAHBXCY-KQDNUWKFSA-N
XLogP4.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516782
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide (CID 9092083) is (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide is CC(C)Cc1ccc([C@H](C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is IFKMGIFHAHBXCY-KQDNUWKFSA-N. The full InChI is InChI=1S/C24H28N4O/c1-18(2)15-20-9-11-22(12-10-20)19(3)25-24(29)14-13-23-17-28(27-26-23)16-21-7-5-4-6-8-21/h4-14,17-19H,15-16H2,1-3H3,(H,25,29)/b14-13+/t19-/m0/s1.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 388.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 9092083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).