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

C19H14F6N6O — CID 71492987

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide
SMILESCc1ccc(NNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1
InChIInChI=1S/C19H14F6N6O/c1-11-2-3-15(26-9-11)28-29-16(32)4-5-31-10-27-17(30-31)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h2-10H,1H3,(H,26,28)(H,29,32)/b5-4-
InChIKeyPIYXBGVMDBZULU-PLNGDYQASA-N
MW456.35 g/mol
LogP4.30
Rot. Bonds5

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide (PubChem CID 71492987) 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'-(5-methyl-2-pyridinyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide
PubChem CID71492987
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'-(5-methyl-2-pyridinyl)prop-2-enehydrazide
SMILESCc1ccc(NNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1
InChIInChI=1S/C19H14F6N6O/c1-11-2-3-15(26-9-11)28-29-16(32)4-5-31-10-27-17(30-31)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h2-10H,1H3,(H,26,28)(H,29,32)/b5-4-
InChIKeyPIYXBGVMDBZULU-PLNGDYQASA-N
XLogP4.30
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.30
H-Bond Donors ≤ 52
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'-(5-methyl-2-pyridinyl)prop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide (CID 71492987) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide is Cc1ccc(NNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide?
The InChIKey is PIYXBGVMDBZULU-PLNGDYQASA-N. The full InChI is InChI=1S/C19H14F6N6O/c1-11-2-3-15(26-9-11)28-29-16(32)4-5-31-10-27-17(30-31)12-6-13(18(20,21)22)8-14(7-12)19(23,24)25/h2-10H,1H3,(H,26,28)(H,29,32)/b5-4-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(5-methyl-2-pyridinyl)prop-2-enehydrazide has a molecular weight of 456.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 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'-(5-methyl-2-pyridinyl)prop-2-enehydrazide is sourced from PubChem (CID 71492987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).