1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide

C20H19F2N5O3 — CID 90047267

IUPAC1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1ncn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H19F2N5O3/c21-20(22)30-16-7-5-15(6-8-16)27-12-24-18(26-27)19(28)25-14-3-1-13(2-4-14)17-11-23-9-10-29-17/h1-8,12,17,20,23H,9-11H2,(H,25,28)
InChIKeyYTLSHIKEFXONGN-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.78
Rot. Bonds6

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

1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 90047267) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID90047267
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1ncn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H19F2N5O3/c21-20(22)30-16-7-5-15(6-8-16)27-12-24-18(26-27)19(28)25-14-3-1-13(2-4-14)17-11-23-9-10-29-17/h1-8,12,17,20,23H,9-11H2,(H,25,28)
InChIKeyYTLSHIKEFXONGN-UHFFFAOYSA-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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Related Compounds

(2R)-2-[4-(difluoromethoxy)phenyl]morpholine
CID 93302393
N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 90047227
1-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
CID 71087883
1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)pyrazole-4-carboxamide
CID 157103067
1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
CID 160749062
2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
CID 71087967
1-(4-cyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087915
2-(4-ethoxyphenyl)-N-(4-morpholin-2-ylphenyl)triazole-4-carboxamide;hydrochloride
CID 90047249
2-(4-fluorophenyl)-N-(4-morpholin-2-ylphenyl)triazole-4-carboxamide
CID 90047217
4-ethoxy-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 67239889
2-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113263
2-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113057

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide (CID 90047267) is 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(C2CNCCO2)cc1)c1ncn(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YTLSHIKEFXONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c21-20(22)30-16-7-5-15(6-8-16)27-12-24-18(26-27)19(28)25-14-3-1-13(2-4-14)17-11-23-9-10-29-17/h1-8,12,17,20,23H,9-11H2,(H,25,28).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-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-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90047267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).