methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate

C15H16N4O3 — CID 17444434

IUPACmethyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C15H16N4O3/c1-22-15(21)11-6-4-10(5-7-11)14(20)16-9-13-18-17-12-3-2-8-19(12)13/h4-7H,2-3,8-9H2,1H3,(H,16,20)
InChIKeyYUHPESJHEOCTRG-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.94
Rot. Bonds4

About methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate

methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate (PubChem CID 17444434) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
PubChem CID17444434
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namemethyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C15H16N4O3/c1-22-15(21)11-6-4-10(5-7-11)14(20)16-9-13-18-17-12-3-2-8-19(12)13/h4-7H,2-3,8-9H2,1H3,(H,16,20)
InChIKeyYUHPESJHEOCTRG-UHFFFAOYSA-N
XLogP0.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate with MolForge

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47016883
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
3,4-dipropoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 51266321
N-[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30093794
4-[(3,4-dichlorophenyl)sulfonylamino]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)benzamide
CID 17413118
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methoxy-2-phenylacetamide
CID 71941313
methyl 6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-2-methylpyridine-3-carboxylate
CID 133434367
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-phenyl-1,3-oxazole-5-carboxamide
CID 166339033
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 30094301
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate (CID 17444434) is methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1.
What is the InChIKey of methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate?
The InChIKey is YUHPESJHEOCTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-15(21)11-6-4-10(5-7-11)14(20)16-9-13-18-17-12-3-2-8-19(12)13/h4-7H,2-3,8-9H2,1H3,(H,16,20).
What are the key properties of methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate?
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate has a molecular weight of 300.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate is sourced from PubChem (CID 17444434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).