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

C9H9F3N4 — CID 137447853

IUPAC(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine
SMILESC=C/C=C\C(=N/C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N4/c1-3-4-5-6(13-2)7-14-8(16-15-7)9(10,11)12/h3-5H,1H2,2H3,(H,14,15,16)/b5-4-,13-6+
InChIKeySRTLFRBLPLVQBE-VRPUZZSBSA-N
MW230.19 g/mol
LogP1.98
Rot. Bonds3

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

(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine (PubChem CID 137447853) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine
PubChem CID137447853
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine
SMILESC=C/C=C\C(=N/C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N4/c1-3-4-5-6(13-2)7-14-8(16-15-7)9(10,11)12/h3-5H,1H2,2H3,(H,14,15,16)/b5-4-,13-6+
InChIKeySRTLFRBLPLVQBE-VRPUZZSBSA-N
XLogP1.98
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.98
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)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine?
The IUPAC name of (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine (CID 137447853) is (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine is C=C/C=C\C(=N/C)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine?
The InChIKey is SRTLFRBLPLVQBE-VRPUZZSBSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-3-4-5-6(13-2)7-14-8(16-15-7)9(10,11)12/h3-5H,1H2,2H3,(H,14,15,16)/b5-4-,13-6+.
What are the key properties of (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine?
(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine has a molecular weight of 230.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 137447853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).