(E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

C21H17N5O2 — CID 1387022

IUPAC(E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C21H17N5O2/c1-28-17-10-7-15(8-11-17)9-12-19(27)23-20-24-21-22-14-13-18(26(21)25-20)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,25,27)/b12-9+
InChIKeySJQMJBNRBIACMY-FMIVXFBMSA-N
MW371.40 g/mol
LogP3.45
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide (PubChem CID 1387022) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
PubChem CID1387022
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C21H17N5O2/c1-28-17-10-7-15(8-11-17)9-12-19(27)23-20-24-21-22-14-13-18(26(21)25-20)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,25,27)/b12-9+
InChIKeySJQMJBNRBIACMY-FMIVXFBMSA-N
XLogP3.45
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.45
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

3-(3-nitrophenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
CID 1292557
(E)-3-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752879
4-oxo-4-[(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]butanoic acid
CID 707944
N-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155917449
1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea
CID 71148256
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)prop-2-enamide
CID 108751849
(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108752111
2-[(4-methoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75465883
(E)-3-(3-chlorophenyl)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]prop-2-enamide
CID 108752868
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4680782
(E)-3-(4-methoxyphenyl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 25470093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide (CID 1387022) is (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The InChIKey is SJQMJBNRBIACMY-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-28-17-10-7-15(8-11-17)9-12-19(27)23-20-24-21-22-14-13-18(26(21)25-20)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,25,27)/b12-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide has a molecular weight of 371.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide is sourced from PubChem (CID 1387022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).