1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide

C21H23N5O3 — CID 73426211

IUPAC1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESCCOc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1
InChIInChI=1S/C21H23N5O3/c1-2-28-18-5-3-4-17(12-18)26-14-19(24-25-26)21(27)23-16-8-6-15(7-9-16)20-13-22-10-11-29-20/h3-9,12,14,20,22H,2,10-11,13H2,1H3,(H,23,27)/t20-/m1/s1
InChIKeyRAPKLKHDURZSNE-HXUWFJFHSA-N
MW393.45 g/mol
LogP2.58
Rot. Bonds6

About 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide

1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (PubChem CID 73426211) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
PubChem CID73426211
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESCCOc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1
InChIInChI=1S/C21H23N5O3/c1-2-28-18-5-3-4-17(12-18)26-14-19(24-25-26)21(27)23-16-8-6-15(7-9-16)20-13-22-10-11-29-20/h3-9,12,14,20,22H,2,10-11,13H2,1H3,(H,23,27)/t20-/m1/s1
InChIKeyRAPKLKHDURZSNE-HXUWFJFHSA-N
XLogP2.58
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (CID 73426211) is 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is CCOc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The InChIKey is RAPKLKHDURZSNE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-28-18-5-3-4-17(12-18)26-14-19(24-25-26)21(27)23-16-8-6-15(7-9-16)20-13-22-10-11-29-20/h3-9,12,14,20,22H,2,10-11,13H2,1H3,(H,23,27)/t20-/m1/s1.
What are the key properties of 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 73426211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).