2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate

C15H18FN3O2 — CID 103112934

IUPAC2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1Cc1cccc(F)c1
InChIInChI=1S/C15H18FN3O2/c1-10(2)9-21-15(20)14-11(3)19(18-17-14)8-12-5-4-6-13(16)7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyJBMDFVWZBKXQIQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.59
Rot. Bonds5

About 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate

2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103112934) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103112934
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1Cc1cccc(F)c1
InChIInChI=1S/C15H18FN3O2/c1-10(2)9-21-15(20)14-11(3)19(18-17-14)8-12-5-4-6-13(16)7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyJBMDFVWZBKXQIQ-UHFFFAOYSA-N
XLogP2.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-methylpropyl 5-methyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylate
CID 103112886
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112821
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
2-methylpropyl 5-methyl-1-(1,3-thiazol-5-ylmethyl)triazole-4-carboxylate
CID 103113207
3-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-amine
CID 82211859
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
CID 119047806
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
ethyl 5-(difluoromethyl)-1-[(3-hydroxyphenyl)methyl]triazole-4-carboxylate
CID 102644898

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate (CID 103112934) is 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1Cc1cccc(F)c1.
What is the InChIKey of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is JBMDFVWZBKXQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-10(2)9-21-15(20)14-11(3)19(18-17-14)8-12-5-4-6-13(16)7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).