(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol

C16H15F6N5O — CID 134493676

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol
SMILESOC(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CC1
InChIInChI=1S/C16H15F6N5O/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/h3-8,12-13,24-25,28H,1-2H2/b4-3-
InChIKeyPEBRWFXROVETSE-ARJAWSKDSA-N
MW407.32 g/mol
LogP3.03
Rot. Bonds6

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol (PubChem CID 134493676) has the molecular formula C16H15F6N5O and a molecular weight of 407.32 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol
PubChem CID134493676
Molecular FormulaC16H15F6N5O
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol
SMILESOC(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CC1
InChIInChI=1S/C16H15F6N5O/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/h3-8,12-13,24-25,28H,1-2H2/b4-3-
InChIKeyPEBRWFXROVETSE-ARJAWSKDSA-N
XLogP3.03
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol (CID 134493676) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol is OC(/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]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol?
The InChIKey is PEBRWFXROVETSE-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H15F6N5O/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/h3-8,12-13,24-25,28H,1-2H2/b4-3-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol has a molecular weight of 407.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 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]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol is sourced from PubChem (CID 134493676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).