propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate

C14H16N4O3 — CID 82200637

IUPACpropan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
SMILESCc1c(C(N)=O)nnn1-c1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C14H16N4O3/c1-8(2)21-14(20)10-5-4-6-11(7-10)18-9(3)12(13(15)19)16-17-18/h4-8H,1-3H3,(H2,15,19)
InChIKeyBIRPIFYOVZWGRF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.24
Rot. Bonds4

About propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate

propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate (PubChem CID 82200637) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
PubChem CID82200637
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namepropan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
SMILESCc1c(C(N)=O)nnn1-c1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C14H16N4O3/c1-8(2)21-14(20)10-5-4-6-11(7-10)18-9(3)12(13(15)19)16-17-18/h4-8H,1-3H3,(H2,15,19)
InChIKeyBIRPIFYOVZWGRF-UHFFFAOYSA-N
XLogP1.24
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82228047
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate
CID 82200635
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836336
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoate
CID 15944111
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate?
The IUPAC name of propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate (CID 82200637) is propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate.
What is the SMILES notation for propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate?
The canonical SMILES for propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate is Cc1c(C(N)=O)nnn1-c1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate?
The InChIKey is BIRPIFYOVZWGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8(2)21-14(20)10-5-4-6-11(7-10)18-9(3)12(13(15)19)16-17-18/h4-8H,1-3H3,(H2,15,19).
What are the key properties of propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate?
propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate has a molecular weight of 288.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate is sourced from PubChem (CID 82200637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).