5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine

C17H12F6N6 — CID 141424953

IUPAC5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(N)nc1
InChIInChI=1S/C17H12F6N6/c1-9(11-5-25-15(24)26-6-11)7-29-8-27-14(28-29)10-2-12(16(18,19)20)4-13(3-10)17(21,22)23/h2-6,8H,1,7H2,(H2,24,25,26)
InChIKeyINHKEMOKDUPDKS-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.07
Rot. Bonds4

About 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine

5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine (PubChem CID 141424953) has the molecular formula C17H12F6N6 and a molecular weight of 414.31 g/mol. Its IUPAC name is 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine
PubChem CID141424953
Molecular FormulaC17H12F6N6
Molecular Weight414.31 g/mol
Exact Mass414.10
IUPAC Name5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(N)nc1
InChIInChI=1S/C17H12F6N6/c1-9(11-5-25-15(24)26-6-11)7-29-8-27-14(28-29)10-2-12(16(18,19)20)4-13(3-10)17(21,22)23/h2-6,8H,1,7H2,(H2,24,25,26)
InChIKeyINHKEMOKDUPDKS-UHFFFAOYSA-N
XLogP4.07
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine (CID 141424953) is 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine is C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(N)nc1.
What is the InChIKey of 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine?
The InChIKey is INHKEMOKDUPDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N6/c1-9(11-5-25-15(24)26-6-11)7-29-8-27-14(28-29)10-2-12(16(18,19)20)4-13(3-10)17(21,22)23/h2-6,8H,1,7H2,(H2,24,25,26).
What are the key properties of 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine?
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine has a molecular weight of 414.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 141424953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).