methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate

C10H8ClFN4O2 — CID 82195428

IUPACmethyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C10H8ClFN4O2/c1-18-10(17)8-9(13)16(15-14-8)5-2-3-7(12)6(11)4-5/h2-4H,13H2,1H3
InChIKeyAXUKEKCQFMDAOU-UHFFFAOYSA-N
MW270.65 g/mol
LogP1.43
Rot. Bonds2

About methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate

methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate (PubChem CID 82195428) has the molecular formula C10H8ClFN4O2 and a molecular weight of 270.65 g/mol. Its IUPAC name is methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
PubChem CID82195428
Molecular FormulaC10H8ClFN4O2
Molecular Weight270.65 g/mol
Exact Mass270.03
IUPAC Namemethyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C10H8ClFN4O2/c1-18-10(17)8-9(13)16(15-14-8)5-2-3-7(12)6(11)4-5/h2-4H,13H2,1H3
InChIKeyAXUKEKCQFMDAOU-UHFFFAOYSA-N
XLogP1.43
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
CID 705932
5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
CID 6498307
methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 94939028
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
5-amino-N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)triazole-4-carboxamide
CID 27245734
ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate
CID 2810969

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate (CID 82195428) is methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate?
The InChIKey is AXUKEKCQFMDAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O2/c1-18-10(17)8-9(13)16(15-14-8)5-2-3-7(12)6(11)4-5/h2-4H,13H2,1H3.
What are the key properties of methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate?
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate has a molecular weight of 270.65 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 82195428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).