5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate

C15H18N4O2 — CID 107078611

IUPAC5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1nnc2n1CCCC2
InChIInChI=1S/C15H18N4O2/c1-10-11(5-4-6-12(10)16)15(20)21-9-14-18-17-13-7-2-3-8-19(13)14/h4-6H,2-3,7-9,16H2,1H3
InChIKeyIHNUNIVXEWWWDR-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.86
Rot. Bonds3

About 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate (PubChem CID 107078611) 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 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate
PubChem CID107078611
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 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1nnc2n1CCCC2
InChIInChI=1S/C15H18N4O2/c1-10-11(5-4-6-12(10)16)15(20)21-9-14-18-17-13-7-2-3-8-19(13)14/h4-6H,2-3,7-9,16H2,1H3
InChIKeyIHNUNIVXEWWWDR-UHFFFAOYSA-N
XLogP1.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 2-(4-aminophenyl)acetate
CID 107078609
3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107077960
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340
(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
CID 61321139
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)acetic acid
CID 62875346
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107077985
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate?
The IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate (CID 107078611) is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate.
What is the SMILES notation for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate?
The canonical SMILES for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCc1nnc2n1CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate?
The InChIKey is IHNUNIVXEWWWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-11(5-4-6-12(10)16)15(20)21-9-14-18-17-13-7-2-3-8-19(13)14/h4-6H,2-3,7-9,16H2,1H3.
What are the key properties of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate?
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate has a molecular weight of 286.33 g/mol, XLogP of 1.86, 3 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 3-amino-2-methylbenzoate is sourced from PubChem (CID 107078611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).