N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide

C11H10ClFN4O2 — CID 165131148

IUPACN-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide
SMILESCOc1ccc(-n2cc(Cl)nn2)c(CNC=O)c1F
InChIInChI=1S/C11H10ClFN4O2/c1-19-9-3-2-8(17-5-10(12)15-16-17)7(11(9)13)4-14-6-18/h2-3,5-6H,4H2,1H3,(H,14,18)
InChIKeyYYMLUROQNSGQQG-UHFFFAOYSA-N
MW284.68 g/mol
LogP1.31
Rot. Bonds5

About N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide

N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide (PubChem CID 165131148) has the molecular formula C11H10ClFN4O2 and a molecular weight of 284.68 g/mol. Its IUPAC name is N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide
PubChem CID165131148
Molecular FormulaC11H10ClFN4O2
Molecular Weight284.68 g/mol
Exact Mass284.05
IUPAC NameN-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide
SMILESCOc1ccc(-n2cc(Cl)nn2)c(CNC=O)c1F
InChIInChI=1S/C11H10ClFN4O2/c1-19-9-3-2-8(17-5-10(12)15-16-17)7(11(9)13)4-14-6-18/h2-3,5-6H,4H2,1H3,(H,14,18)
InChIKeyYYMLUROQNSGQQG-UHFFFAOYSA-N
XLogP1.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide?
The IUPAC name of N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide (CID 165131148) is N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide.
What is the SMILES notation for N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide?
The canonical SMILES for N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide is COc1ccc(-n2cc(Cl)nn2)c(CNC=O)c1F.
What is the InChIKey of N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide?
The InChIKey is YYMLUROQNSGQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2/c1-19-9-3-2-8(17-5-10(12)15-16-17)7(11(9)13)4-14-6-18/h2-3,5-6H,4H2,1H3,(H,14,18).
What are the key properties of N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide?
N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide has a molecular weight of 284.68 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide is sourced from PubChem (CID 165131148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).