2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide

C11H11ClFN5 — CID 169367840

IUPAC2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide
SMILESCc1cn(-c2ccc(/N=C(/N)CCl)c(F)c2)nn1
InChIInChI=1S/C11H11ClFN5/c1-7-6-18(17-16-7)8-2-3-10(9(13)4-8)15-11(14)5-12/h2-4,6H,5H2,1H3,(H2,14,15)
InChIKeyISKGJLWOQCXJHS-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.94
Rot. Bonds3

About 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide

2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide (PubChem CID 169367840) has the molecular formula C11H11ClFN5 and a molecular weight of 267.70 g/mol. Its IUPAC name is 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide
PubChem CID169367840
Molecular FormulaC11H11ClFN5
Molecular Weight267.70 g/mol
Exact Mass267.07
IUPAC Name2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide
SMILESCc1cn(-c2ccc(/N=C(/N)CCl)c(F)c2)nn1
InChIInChI=1S/C11H11ClFN5/c1-7-6-18(17-16-7)8-2-3-10(9(13)4-8)15-11(14)5-12/h2-4,6H,5H2,1H3,(H2,14,15)
InChIKeyISKGJLWOQCXJHS-UHFFFAOYSA-N
XLogP1.94
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide (CID 169367840) is 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide is Cc1cn(-c2ccc(/N=C(/N)CCl)c(F)c2)nn1.
What is the InChIKey of 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide?
The InChIKey is ISKGJLWOQCXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5/c1-7-6-18(17-16-7)8-2-3-10(9(13)4-8)15-11(14)5-12/h2-4,6H,5H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide?
2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide has a molecular weight of 267.70 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]ethanimidamide is sourced from PubChem (CID 169367840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).