(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine

C10H11F3N4 — CID 137213262

IUPAC(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
SMILESC/N=C/C=C\C=C(/C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H11F3N4/c1-7(5-3-4-6-14-2)8-15-9(17-16-8)10(11,12)13/h3-6H,1-2H3,(H,15,16,17)/b4-3-,7-5+,14-6+
InChIKeyHWSVSMFELYJZBH-GPQVKKIPSA-N
MW244.22 g/mol
LogP2.48
Rot. Bonds3

About (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine

(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine (PubChem CID 137213262) has the molecular formula C10H11F3N4 and a molecular weight of 244.22 g/mol. Its IUPAC name is (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
PubChem CID137213262
Molecular FormulaC10H11F3N4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
SMILESC/N=C/C=C\C=C(/C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H11F3N4/c1-7(5-3-4-6-14-2)8-15-9(17-16-8)10(11,12)13/h3-6H,1-2H3,(H,15,16,17)/b4-3-,7-5+,14-6+
InChIKeyHWSVSMFELYJZBH-GPQVKKIPSA-N
XLogP2.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine (CID 137213262) is (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine is C/N=C/C=C\C=C(/C)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
The InChIKey is HWSVSMFELYJZBH-GPQVKKIPSA-N. The full InChI is InChI=1S/C10H11F3N4/c1-7(5-3-4-6-14-2)8-15-9(17-16-8)10(11,12)13/h3-6H,1-2H3,(H,15,16,17)/b4-3-,7-5+,14-6+.
What are the key properties of (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine?
(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine has a molecular weight of 244.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 137213262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).