(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine

C11H15FN4 — CID 156790868

IUPAC(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine
SMILESC=C(F)/C=C\C(=N\C)n1ncnc1C(C)C
InChIInChI=1S/C11H15FN4/c1-8(2)11-14-7-15-16(11)10(13-4)6-5-9(3)12/h5-8H,3H2,1-2,4H3/b6-5-,13-10-
InChIKeyAEYSMHCWJZRJBN-MUIHLJEFSA-N
MW222.27 g/mol
LogP2.32
Rot. Bonds3

About (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine

(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine (PubChem CID 156790868) has the molecular formula C11H15FN4 and a molecular weight of 222.27 g/mol. Its IUPAC name is (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine
PubChem CID156790868
Molecular FormulaC11H15FN4
Molecular Weight222.27 g/mol
Exact Mass222.13
IUPAC Name(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine
SMILESC=C(F)/C=C\C(=N\C)n1ncnc1C(C)C
InChIInChI=1S/C11H15FN4/c1-8(2)11-14-7-15-16(11)10(13-4)6-5-9(3)12/h5-8H,3H2,1-2,4H3/b6-5-,13-10-
InChIKeyAEYSMHCWJZRJBN-MUIHLJEFSA-N
XLogP2.32
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134469053
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
1-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 117607455
2-Ethyl-5-hexa-2,4-dien-2-yl-1,2,4-triazole-3-carbonitrile
CID 123229456
3-Hexa-2,4-dien-2-yl-1-penta-2,4-dien-2-yl-1,2,4-triazole
CID 123904378
N-[3-[(Z)-prop-1-enyl]-1,2,4-triazol-4-yl]methanimine
CID 130434098
(Z)-N-ethyl-1-(5-ethyl-1,2,4-triazol-1-yl)but-2-en-1-imine
CID 132109342
1-ethyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 137394448
ethane;N-[3-[(Z)-prop-1-enyl]-1,2,4-triazol-4-yl]methanimine
CID 142875440
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethyl-1,2,4-triazole
CID 143045755
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-1,2,4-triazole
CID 143921755

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine?
The IUPAC name of (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine (CID 156790868) is (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine is C=C(F)/C=C\C(=N\C)n1ncnc1C(C)C.
What is the InChIKey of (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine?
The InChIKey is AEYSMHCWJZRJBN-MUIHLJEFSA-N. The full InChI is InChI=1S/C11H15FN4/c1-8(2)11-14-7-15-16(11)10(13-4)6-5-9(3)12/h5-8H,3H2,1-2,4H3/b6-5-,13-10-.
What are the key properties of (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine?
(2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine has a molecular weight of 222.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-fluoro-N-methyl-1-(5-propan-2-yl-1,2,4-triazol-1-yl)penta-2,4-dien-1-imine is sourced from PubChem (CID 156790868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).