N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

C17H10F6N6O — CID 162515381

IUPACN-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESC=C(C(=O)Nn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C17H10F6N6O/c1-9(11-5-24-7-25-6-11)15(30)28-29-8-26-14(27-29)10-2-12(16(18,19)20)4-13(3-10)17(21,22)23/h2-8H,1H2,(H,28,30)
InChIKeyBJRLAOFFWZSJRR-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.56
Rot. Bonds4

About N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (PubChem CID 162515381) has the molecular formula C17H10F6N6O and a molecular weight of 428.30 g/mol. Its IUPAC name is N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
PubChem CID162515381
Molecular FormulaC17H10F6N6O
Molecular Weight428.30 g/mol
Exact Mass428.08
IUPAC NameN-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESC=C(C(=O)Nn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C17H10F6N6O/c1-9(11-5-24-7-25-6-11)15(30)28-29-8-26-14(27-29)10-2-12(16(18,19)20)4-13(3-10)17(21,22)23/h2-8H,1H2,(H,28,30)
InChIKeyBJRLAOFFWZSJRR-UHFFFAOYSA-N
XLogP3.56
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 123168605
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
CID 123148112
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
(Z)-N-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrimidin-5-ylmethyl)prop-2-enamide
CID 122518073
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile
CID 141424970
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine
CID 141424953
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide
CID 86581096
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86294537
(Z)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 130197670
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
CID 144523477

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (CID 162515381) is N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.
What is the SMILES notation for N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The canonical SMILES for N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is C=C(C(=O)Nn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The InChIKey is BJRLAOFFWZSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N6O/c1-9(11-5-24-7-25-6-11)15(30)28-29-8-26-14(27-29)10-2-12(16(18,19)20)4-13(3-10)17(21,22)23/h2-8H,1H2,(H,28,30).
What are the key properties of N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide has a molecular weight of 428.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 162515381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).