methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate

C14H15N3O2 — CID 84584151

IUPACmethyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)13-15-9-17(16-13)8-10-5-6-11-3-2-4-12(11)7-10/h5-7,9H,2-4,8H2,1H3
InChIKeyBTTURFZCZGSPSC-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.60
Rot. Bonds3

About methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 84584151) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
PubChem CID84584151
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)13-15-9-17(16-13)8-10-5-6-11-3-2-4-12(11)7-10/h5-7,9H,2-4,8H2,1H3
InChIKeyBTTURFZCZGSPSC-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine-3-carboxylate
CID 78966837
methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
CID 59607075
methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride
CID 162779169
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732
6-chloro-3-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methoxypyrimidin-4-one
CID 114585203
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate (CID 84584151) is methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ccc3c(c2)CCC3)n1.
What is the InChIKey of methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is BTTURFZCZGSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-14(18)13-15-9-17(16-13)8-10-5-6-11-3-2-4-12(11)7-10/h5-7,9H,2-4,8H2,1H3.
What are the key properties of methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 84584151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).