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

C16H13F6N5O — CID 71493493

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CC1
InChIInChI=1S/C16H13F6N5O/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)14-23-8-27(26-14)4-3-13(28)25-24-12-1-2-12/h3-8,12,24H,1-2H2,(H,25,28)/b4-3-
InChIKeyGNOASRZRIFQTCI-ARJAWSKDSA-N
MW405.30 g/mol
LogP3.24
Rot. Bonds5

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide (PubChem CID 71493493) has the molecular formula C16H13F6N5O and a molecular weight of 405.30 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide
PubChem CID71493493
Molecular FormulaC16H13F6N5O
Molecular Weight405.30 g/mol
Exact Mass405.10
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CC1
InChIInChI=1S/C16H13F6N5O/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)14-23-8-27(26-14)4-3-13(28)25-24-12-1-2-12/h3-8,12,24H,1-2H2,(H,25,28)/b4-3-
InChIKeyGNOASRZRIFQTCI-ARJAWSKDSA-N
XLogP3.24
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-cyclopropylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide (CID 71493493) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CC1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide?
The InChIKey is GNOASRZRIFQTCI-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H13F6N5O/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)14-23-8-27(26-14)4-3-13(28)25-24-12-1-2-12/h3-8,12,24H,1-2H2,(H,25,28)/b4-3-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-cyclopropylprop-2-enehydrazide has a molecular weight of 405.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 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]-N'-cyclopropylprop-2-enehydrazide is sourced from PubChem (CID 71493493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).