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

C20H21N5O2 — CID 73426118

IUPAC1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESCc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1
InChIInChI=1S/C20H21N5O2/c1-14-3-2-4-17(11-14)25-13-18(23-24-25)20(26)22-16-7-5-15(6-8-16)19-12-21-9-10-27-19/h2-8,11,13,19,21H,9-10,12H2,1H3,(H,22,26)/t19-/m1/s1
InChIKeyUPDYWSVDFUSRIB-LJQANCHMSA-N
MW363.42 g/mol
LogP2.49
Rot. Bonds4

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

1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (PubChem CID 73426118) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
PubChem CID73426118
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESCc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1
InChIInChI=1S/C20H21N5O2/c1-14-3-2-4-17(11-14)25-13-18(23-24-25)20(26)22-16-7-5-15(6-8-16)19-12-21-9-10-27-19/h2-8,11,13,19,21H,9-10,12H2,1H3,(H,22,26)/t19-/m1/s1
InChIKeyUPDYWSVDFUSRIB-LJQANCHMSA-N
XLogP2.49
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (CID 73426118) is 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is Cc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The InChIKey is UPDYWSVDFUSRIB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-3-2-4-17(11-14)25-13-18(23-24-25)20(26)22-16-7-5-15(6-8-16)19-12-21-9-10-27-19/h2-8,11,13,19,21H,9-10,12H2,1H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 73426118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).