4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine

C14H12ClFN8O — CID 1035448

IUPAC4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(=NN=Cc1c(F)cccc1Cl)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C14H12ClFN8O/c1-7(19-18-6-9-10(15)4-3-5-11(9)16)12-8(2)24(23-20-12)14-13(17)21-25-22-14/h3-6H,1-2H3,(H2,17,21)
InChIKeyRTLKBVKZFZGBRW-UHFFFAOYSA-N
MW362.76 g/mol
LogP2.18
Rot. Bonds4

About 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine

4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 1035448) has the molecular formula C14H12ClFN8O and a molecular weight of 362.76 g/mol. Its IUPAC name is 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID1035448
Molecular FormulaC14H12ClFN8O
Molecular Weight362.76 g/mol
Exact Mass362.08
IUPAC Name4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(=NN=Cc1c(F)cccc1Cl)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C14H12ClFN8O/c1-7(19-18-6-9-10(15)4-3-5-11(9)16)12-8(2)24(23-20-12)14-13(17)21-25-22-14/h3-6H,1-2H3,(H2,17,21)
InChIKeyRTLKBVKZFZGBRW-UHFFFAOYSA-N
XLogP2.18
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 1035448) is 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine is CC(=NN=Cc1c(F)cccc1Cl)c1nnn(-c2nonc2N)c1C.
What is the InChIKey of 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is RTLKBVKZFZGBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN8O/c1-7(19-18-6-9-10(15)4-3-5-11(9)16)12-8(2)24(23-20-12)14-13(17)21-25-22-14/h3-6H,1-2H3,(H2,17,21).
What are the key properties of 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 362.76 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-[(2-chloro-6-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 1035448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).