(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one

C21H15F6N5O — CID 71493957

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(c2ccccn2)C1
InChIInChI=1S/C21H15F6N5O/c22-20(23,24)15-7-13(8-16(9-15)21(25,26)27)19-29-12-32(30-19)6-4-18(33)31-10-14(11-31)17-3-1-2-5-28-17/h1-9,12,14H,10-11H2/b6-4-
InChIKeyKRKHUIWKDMPRSY-XQRVVYSFSA-N
MW467.37 g/mol
LogP4.47
Rot. Bonds4

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one (PubChem CID 71493957) has the molecular formula C21H15F6N5O and a molecular weight of 467.37 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
PubChem CID71493957
Molecular FormulaC21H15F6N5O
Molecular Weight467.37 g/mol
Exact Mass467.12
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(c2ccccn2)C1
InChIInChI=1S/C21H15F6N5O/c22-20(23,24)15-7-13(8-16(9-15)21(25,26)27)19-29-12-32(30-19)6-4-18(33)31-10-14(11-31)17-3-1-2-5-28-17/h1-9,12,14H,10-11H2/b6-4-
InChIKeyKRKHUIWKDMPRSY-XQRVVYSFSA-N
XLogP4.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one (CID 71493957) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(c2ccccn2)C1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is KRKHUIWKDMPRSY-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H15F6N5O/c22-20(23,24)15-7-13(8-16(9-15)21(25,26)27)19-29-12-32(30-19)6-4-18(33)31-10-14(11-31)17-3-1-2-5-28-17/h1-9,12,14H,10-11H2/b6-4-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 467.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71493957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).