(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide

C19H14F6N6O — CID 90342747

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide
SMILESCNN(C(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1
InChIInChI=1S/C19H14F6N6O/c1-26-31(15-3-2-5-27-10-15)16(32)4-6-30-11-28-17(29-30)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h2-11,26H,1H3/b6-4-
InChIKeyRTNNRDGVTTYIQV-XQRVVYSFSA-N
MW456.35 g/mol
LogP4.02
Rot. Bonds5

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide (PubChem CID 90342747) has the molecular formula C19H14F6N6O and a molecular weight of 456.35 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide
PubChem CID90342747
Molecular FormulaC19H14F6N6O
Molecular Weight456.35 g/mol
Exact Mass456.11
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide
SMILESCNN(C(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1
InChIInChI=1S/C19H14F6N6O/c1-26-31(15-3-2-5-27-10-15)16(32)4-6-30-11-28-17(29-30)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h2-11,26H,1H3/b6-4-
InChIKeyRTNNRDGVTTYIQV-XQRVVYSFSA-N
XLogP4.02
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide (CID 90342747) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide is CNN(C(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccnc1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide?
The InChIKey is RTNNRDGVTTYIQV-XQRVVYSFSA-N. The full InChI is InChI=1S/C19H14F6N6O/c1-26-31(15-3-2-5-27-10-15)16(32)4-6-30-11-28-17(29-30)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25/h2-11,26H,1H3/b6-4-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide has a molecular weight of 456.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N'-methyl-N-pyridin-3-ylprop-2-enehydrazide is sourced from PubChem (CID 90342747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).