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

C20H19F2N5O3 — CID 73426213

IUPAC1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)F)c2)nn1
InChIInChI=1S/C20H19F2N5O3/c21-20(22)30-16-3-1-2-15(10-16)27-12-17(25-26-27)19(28)24-14-6-4-13(5-7-14)18-11-23-8-9-29-18/h1-7,10,12,18,20,23H,8-9,11H2,(H,24,28)/t18-/m1/s1
InChIKeyPTITVXIWBPULDC-GOSISDBHSA-N
MW415.40 g/mol
LogP2.78
Rot. Bonds6

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

1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (PubChem CID 73426213) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
PubChem CID73426213
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)F)c2)nn1
InChIInChI=1S/C20H19F2N5O3/c21-20(22)30-16-3-1-2-15(10-16)27-12-17(25-26-27)19(28)24-14-6-4-13(5-7-14)18-11-23-8-9-29-18/h1-7,10,12,18,20,23H,8-9,11H2,(H,24,28)/t18-/m1/s1
InChIKeyPTITVXIWBPULDC-GOSISDBHSA-N
XLogP2.78
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (CID 73426213) is 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)F)c2)nn1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The InChIKey is PTITVXIWBPULDC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c21-20(22)30-16-3-1-2-15(10-16)27-12-17(25-26-27)19(28)24-14-6-4-13(5-7-14)18-11-23-8-9-29-18/h1-7,10,12,18,20,23H,8-9,11H2,(H,24,28)/t18-/m1/s1.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 73426213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).