1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide

C24H23N5O2 — CID 95091553

IUPAC1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCOc1ccc(-n2nnc(C(=O)N[C@H](C)c3ccccc3)c2-c2ccncc2)cc1
InChIInChI=1S/C24H23N5O2/c1-3-31-21-11-9-20(10-12-21)29-23(19-13-15-25-16-14-19)22(27-28-29)24(30)26-17(2)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyPTKBPIJZBUMSFF-QGZVFWFLSA-N
MW413.48 g/mol
LogP4.22
Rot. Bonds7

About 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide

1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 95091553) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID95091553
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCOc1ccc(-n2nnc(C(=O)N[C@H](C)c3ccccc3)c2-c2ccncc2)cc1
InChIInChI=1S/C24H23N5O2/c1-3-31-21-11-9-20(10-12-21)29-23(19-13-15-25-16-14-19)22(27-28-29)24(30)26-17(2)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyPTKBPIJZBUMSFF-QGZVFWFLSA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide (CID 95091553) is 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide is CCOc1ccc(-n2nnc(C(=O)N[C@H](C)c3ccccc3)c2-c2ccncc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is PTKBPIJZBUMSFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-31-21-11-9-20(10-12-21)29-23(19-13-15-25-16-14-19)22(27-28-29)24(30)26-17(2)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3,(H,26,30)/t17-/m1/s1.
What are the key properties of 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide?
1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-[(1R)-1-phenylethyl]-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 95091553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).