(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide

C20H17N5O2 — CID 55981726

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
SMILESCc1nc(-c2cccc(NC(=O)/C=C/c3ccc(OCC#N)cc3)c2)n[nH]1
InChIInChI=1S/C20H17N5O2/c1-14-22-20(25-24-14)16-3-2-4-17(13-16)23-19(26)10-7-15-5-8-18(9-6-15)27-12-11-21/h2-10,13H,12H2,1H3,(H,23,26)(H,22,24,25)/b10-7+
InChIKeyPAQSPGPEFUKLRW-JXMROGBWSA-N
MW359.39 g/mol
LogP3.33
Rot. Bonds6

About (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide (PubChem CID 55981726) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
PubChem CID55981726
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
SMILESCc1nc(-c2cccc(NC(=O)/C=C/c3ccc(OCC#N)cc3)c2)n[nH]1
InChIInChI=1S/C20H17N5O2/c1-14-22-20(25-24-14)16-3-2-4-17(13-16)23-19(26)10-7-15-5-8-18(9-6-15)27-12-11-21/h2-10,13H,12H2,1H3,(H,23,26)(H,22,24,25)/b10-7+
InChIKeyPAQSPGPEFUKLRW-JXMROGBWSA-N
XLogP3.33
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 55826568
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 26086673
4-[(E)-3-[3-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 55800283
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide (CID 55981726) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide is Cc1nc(-c2cccc(NC(=O)/C=C/c3ccc(OCC#N)cc3)c2)n[nH]1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is PAQSPGPEFUKLRW-JXMROGBWSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-14-22-20(25-24-14)16-3-2-4-17(13-16)23-19(26)10-7-15-5-8-18(9-6-15)27-12-11-21/h2-10,13H,12H2,1H3,(H,23,26)(H,22,24,25)/b10-7+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55981726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).