ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate

C16H20N4O2 — CID 97216775

IUPACethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)[C@]1(NCCn2cncn2)CCc2ccccc21
InChIInChI=1S/C16H20N4O2/c1-2-22-15(21)16(18-9-10-20-12-17-11-19-20)8-7-13-5-3-4-6-14(13)16/h3-6,11-12,18H,2,7-10H2,1H3/t16-/m0/s1
InChIKeyBVSDCVFBMXFRES-INIZCTEOSA-N
MW300.36 g/mol
LogP1.27
Rot. Bonds6

About ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate

ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 97216775) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate
PubChem CID97216775
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nameethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)[C@]1(NCCn2cncn2)CCc2ccccc21
InChIInChI=1S/C16H20N4O2/c1-2-22-15(21)16(18-9-10-20-12-17-11-19-20)8-7-13-5-3-4-6-14(13)16/h3-6,11-12,18H,2,7-10H2,1H3/t16-/m0/s1
InChIKeyBVSDCVFBMXFRES-INIZCTEOSA-N
XLogP1.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
ethyl 1-(ethylamino)-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571764
ethyl (1S)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 95352366
ethyl (1S)-1-[(3-chloropyridine-4-carbonyl)amino]-2,3-dihydroindene-1-carboxylate
CID 95905316
1-(propylamino)-2,3-dihydroindene-1-carboxamide
CID 60796921
ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
CID 69159814
ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571411
4-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydrochromene-4-carboxamide
CID 136563304
1-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 92572434
ethyl (1S)-1-[[2-[[(2R)-2-methylbutanoyl]amino]acetyl]amino]-2,3-dihydroindene-1-carboxylate
CID 95768836
1-[[(1'S,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]-3-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]urea
CID 97222883

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate (CID 97216775) is ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate is CCOC(=O)[C@]1(NCCn2cncn2)CCc2ccccc21.
What is the InChIKey of ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate?
The InChIKey is BVSDCVFBMXFRES-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-22-15(21)16(18-9-10-20-12-17-11-19-20)8-7-13-5-3-4-6-14(13)16/h3-6,11-12,18H,2,7-10H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate?
ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 97216775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).