2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine

C18H22F3N5O — CID 89166844

IUPAC2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine
SMILESC=C(CC)/C(C)=C(/NCCc1ccc(OC(F)(F)F)cc1)n1ncnc1N
InChIInChI=1S/C18H22F3N5O/c1-4-12(2)13(3)16(26-17(22)24-11-25-26)23-10-9-14-5-7-15(8-6-14)27-18(19,20)21/h5-8,11,23H,2,4,9-10H2,1,3H3,(H2,22,24,25)/b16-13-
InChIKeyCNYXMBYTLKDMFX-SSZFMOIBSA-N
MW381.40 g/mol
LogP3.75
Rot. Bonds8

About 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine

2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine (PubChem CID 89166844) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine
PubChem CID89166844
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine
SMILESC=C(CC)/C(C)=C(/NCCc1ccc(OC(F)(F)F)cc1)n1ncnc1N
InChIInChI=1S/C18H22F3N5O/c1-4-12(2)13(3)16(26-17(22)24-11-25-26)23-10-9-14-5-7-15(8-6-14)27-18(19,20)21/h5-8,11,23H,2,4,9-10H2,1,3H3,(H2,22,24,25)/b16-13-
InChIKeyCNYXMBYTLKDMFX-SSZFMOIBSA-N
XLogP3.75
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine (CID 89166844) is 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine is C=C(CC)/C(C)=C(/NCCc1ccc(OC(F)(F)F)cc1)n1ncnc1N.
What is the InChIKey of 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine?
The InChIKey is CNYXMBYTLKDMFX-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-4-12(2)13(3)16(26-17(22)24-11-25-26)23-10-9-14-5-7-15(8-6-14)27-18(19,20)21/h5-8,11,23H,2,4,9-10H2,1,3H3,(H2,22,24,25)/b16-13-.
What are the key properties of 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine?
2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine has a molecular weight of 381.40 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 89166844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).