methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate

C16H20N4O3 — CID 121176789

IUPACmethyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NC(Cn1nccn1)C(C)C
InChIInChI=1S/C16H20N4O3/c1-11(2)14(10-20-17-8-9-18-20)19-15(21)12-6-4-5-7-13(12)16(22)23-3/h4-9,11,14H,10H2,1-3H3,(H,19,21)
InChIKeyPMGQREFSRMUBPN-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.52
Rot. Bonds6

About methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate

methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate (PubChem CID 121176789) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate
PubChem CID121176789
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)NC(Cn1nccn1)C(C)C
InChIInChI=1S/C16H20N4O3/c1-11(2)14(10-20-17-8-9-18-20)19-15(21)12-6-4-5-7-13(12)16(22)23-3/h4-9,11,14H,10H2,1-3H3,(H,19,21)
InChIKeyPMGQREFSRMUBPN-UHFFFAOYSA-N
XLogP1.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylurea
CID 121176898
3-methyl-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121176822
3-bromo-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121018999
4-ethoxy-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121176647
N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-1-benzofuran-2-carboxamide
CID 129417735
4-(4-fluorophenyl)-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121176696
2,4,6-trimethyl-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121176641
(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide
CID 129447738
5-bromo-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]furan-2-carboxamide
CID 129416601
1-(2-fluorophenyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
CID 121176932
N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-4-thiophen-2-ylbenzamide
CID 129416978
3-cyano-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 119101658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate (CID 121176789) is methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)NC(Cn1nccn1)C(C)C.
What is the InChIKey of methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate?
The InChIKey is PMGQREFSRMUBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(2)14(10-20-17-8-9-18-20)19-15(21)12-6-4-5-7-13(12)16(22)23-3/h4-9,11,14H,10H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate?
methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate has a molecular weight of 316.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 121176789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).