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

C19H11F6N5 — CID 141424970

IUPAC5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(C#N)c1
InChIInChI=1S/C19H11F6N5/c1-11(14-2-12(6-26)7-27-8-14)9-30-10-28-17(29-30)13-3-15(18(20,21)22)5-16(4-13)19(23,24)25/h2-5,7-8,10H,1,9H2
InChIKeyBHGVUKNNJQHMDU-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.96
Rot. Bonds4

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

5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile (PubChem CID 141424970) has the molecular formula C19H11F6N5 and a molecular weight of 423.32 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]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile
PubChem CID141424970
Molecular FormulaC19H11F6N5
Molecular Weight423.32 g/mol
Exact Mass423.09
IUPAC Name5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(C#N)c1
InChIInChI=1S/C19H11F6N5/c1-11(14-2-12(6-26)7-27-8-14)9-30-10-28-17(29-30)13-3-15(18(20,21)22)5-16(4-13)19(23,24)25/h2-5,7-8,10H,1,9H2
InChIKeyBHGVUKNNJQHMDU-UHFFFAOYSA-N
XLogP4.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile (CID 141424970) is 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile.
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]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile is C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(C#N)c1.
What is the InChIKey of 5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile?
The InChIKey is BHGVUKNNJQHMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5/c1-11(14-2-12(6-26)7-27-8-14)9-30-10-28-17(29-30)13-3-15(18(20,21)22)5-16(4-13)19(23,24)25/h2-5,7-8,10H,1,9H2.
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]pyridine-3-carbonitrile?
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile has a molecular weight of 423.32 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]pyridine-3-carbonitrile is sourced from PubChem (CID 141424970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).