(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide

C19H18N4O3S — CID 9072642

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C19H18N4O3S/c1-27(25,26)18-9-5-8-16(12-18)20-19(24)11-10-17-14-23(22-21-17)13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,20,24)/b11-10+
InChIKeyVWWCXKBSWONFDV-ZHACJKMWSA-N
MW382.45 g/mol
LogP2.38
Rot. Bonds6

About (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide (PubChem CID 9072642) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
PubChem CID9072642
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C19H18N4O3S/c1-27(25,26)18-9-5-8-16(12-18)20-19(24)11-10-17-14-23(22-21-17)13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,20,24)/b11-10+
InChIKeyVWWCXKBSWONFDV-ZHACJKMWSA-N
XLogP2.38
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 43013706
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525550

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide (CID 9072642) is (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1cccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is VWWCXKBSWONFDV-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-27(25,26)18-9-5-8-16(12-18)20-19(24)11-10-17-14-23(22-21-17)13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,20,24)/b11-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 9072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).