methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate

C14H15ClFN3O2 — CID 107886209

IUPACmethyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFN3O2/c1-3-4-12-13(14(20)21-2)17-18-19(12)8-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyAKWZPJVTQUUKGC-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.86
Rot. Bonds5

About methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate

methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 107886209) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID107886209
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Namemethyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFN3O2/c1-3-4-12-13(14(20)21-2)17-18-19(12)8-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyAKWZPJVTQUUKGC-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
[1-[(3,4-dichlorophenyl)methyl]-5-propyltriazol-4-yl]methanol
CID 82204190
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate
CID 94068960
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate (CID 107886209) is methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is AKWZPJVTQUUKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-3-4-12-13(14(20)21-2)17-18-19(12)8-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 311.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 107886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).