5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate

C15H18N4O2 — CID 107078609

IUPAC5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate
SMILESNc1ccc(CC(=O)OCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C15H18N4O2/c16-12-6-4-11(5-7-12)9-15(20)21-10-14-18-17-13-3-1-2-8-19(13)14/h4-7H,1-3,8-10,16H2
InChIKeyDRUPBMRXBKNFBJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.48
Rot. Bonds4

About 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate (PubChem CID 107078609) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate
PubChem CID107078609
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate
SMILESNc1ccc(CC(=O)OCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C15H18N4O2/c16-12-6-4-11(5-7-12)9-15(20)21-10-14-18-17-13-3-1-2-8-19(13)14/h4-7H,1-3,8-10,16H2
InChIKeyDRUPBMRXBKNFBJ-UHFFFAOYSA-N
XLogP1.48
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 5-aminopyridine-2-carboxylate
CID 107078632
6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl 2-quinolin-6-ylacetate
CID 166262632
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate
CID 107078611
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
CID 62875346
2-(4-aminophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;hydrochloride
CID 119676576
(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)propanoic acid
CID 107076457
cyclohexylmethyl 2-(4-aminophenyl)acetate
CID 61321508
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate?
The IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate (CID 107078609) is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate.
What is the SMILES notation for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate?
The canonical SMILES for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate is Nc1ccc(CC(=O)OCc2nnc3n2CCCC3)cc1.
What is the InChIKey of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate?
The InChIKey is DRUPBMRXBKNFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-12-6-4-11(5-7-12)9-15(20)21-10-14-18-17-13-3-1-2-8-19(13)14/h4-7H,1-3,8-10,16H2.
What are the key properties of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate?
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate has a molecular weight of 286.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate is sourced from PubChem (CID 107078609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).