[3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H14F3N7O — CID 71701573

IUPAC[3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H14F3N7O/c18-17(19,20)15-25-24-13-10-26(7-8-27(13)15)14(28)11-3-1-4-12(9-11)23-16-21-5-2-6-22-16/h1-6,9H,7-8,10H2,(H,21,22,23)
InChIKeyOMGAQAGNNZKUBQ-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.49
Rot. Bonds3

About [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 71701573) has the molecular formula C17H14F3N7O and a molecular weight of 389.34 g/mol. Its IUPAC name is [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID71701573
Molecular FormulaC17H14F3N7O
Molecular Weight389.34 g/mol
Exact Mass389.12
IUPAC Name[3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H14F3N7O/c18-17(19,20)15-25-24-13-10-26(7-8-27(13)15)14(28)11-3-1-4-12(9-11)23-16-21-5-2-6-22-16/h1-6,9H,7-8,10H2,(H,21,22,23)
InChIKeyOMGAQAGNNZKUBQ-UHFFFAOYSA-N
XLogP2.49
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956763
[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 154863792
(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166178822
1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 175884269
(E)-3-phenyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 75407661
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
CID 155331103
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 167875924
methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 115642436
(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 154861494
(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177

Frequently Asked Questions

What is the IUPAC name of [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 71701573) is [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1cccc(Nc2ncccn2)c1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is OMGAQAGNNZKUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O/c18-17(19,20)15-25-24-13-10-26(7-8-27(13)15)14(28)11-3-1-4-12(9-11)23-16-21-5-2-6-22-16/h1-6,9H,7-8,10H2,(H,21,22,23).
What are the key properties of [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 389.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrimidin-2-ylamino)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 71701573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).