N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C27H25N5O5 — CID 74827859

IUPACN-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C27H25N5O5/c1-19-5-3-4-6-24(19)26-29-27(37-18-17-36-2)30-31(26)22-14-10-21(11-15-22)28-25(33)16-9-20-7-12-23(13-8-20)32(34)35/h3-16H,17-18H2,1-2H3,(H,28,33)
InChIKeyZMICQMOYTABGGO-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.83
Rot. Bonds10

About N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 74827859) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID74827859
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC NameN-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C27H25N5O5/c1-19-5-3-4-6-24(19)26-29-27(37-18-17-36-2)30-31(26)22-14-10-21(11-15-22)28-25(33)16-9-20-7-12-23(13-8-20)32(34)35/h3-16H,17-18H2,1-2H3,(H,28,33)
InChIKeyZMICQMOYTABGGO-UHFFFAOYSA-N
XLogP4.83
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42775828
(E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6107960
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256
(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108747987
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 74827859) is N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is COCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ZMICQMOYTABGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-19-5-3-4-6-24(19)26-29-27(37-18-17-36-2)30-31(26)22-14-10-21(11-15-22)28-25(33)16-9-20-7-12-23(13-8-20)32(34)35/h3-16H,17-18H2,1-2H3,(H,28,33).
What are the key properties of N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 499.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74827859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).