(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide

C22H18N4O — CID 1275862

IUPAC(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
SMILESCc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H18N4O/c1-16-14-20-21(25-26(24-20)18-10-6-3-7-11-18)15-19(16)23-22(27)13-12-17-8-4-2-5-9-17/h2-15H,1H3,(H,23,27)/b13-12+
InChIKeyYCEXVGUFZDDQFK-OUKQBFOZSA-N
MW354.41 g/mol
LogP4.38
Rot. Bonds4

About (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide

(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide (PubChem CID 1275862) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
PubChem CID1275862
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
SMILESCc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H18N4O/c1-16-14-20-21(25-26(24-20)18-10-6-3-7-11-18)15-19(16)23-22(27)13-12-17-8-4-2-5-9-17/h2-15H,1H3,(H,23,27)/b13-12+
InChIKeyYCEXVGUFZDDQFK-OUKQBFOZSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.38
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

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1277229
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 1344869
(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17220501
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 1395089
(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 23096627
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
3-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)butanamide
CID 1121659
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3722405
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide (CID 1275862) is (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide is Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide?
The InChIKey is YCEXVGUFZDDQFK-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N4O/c1-16-14-20-21(25-26(24-20)18-10-6-3-7-11-18)15-19(16)23-22(27)13-12-17-8-4-2-5-9-17/h2-15H,1H3,(H,23,27)/b13-12+.
What are the key properties of (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide?
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 1275862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).