ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

C24H26FN5O3 — CID 154852218

IUPACethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)NC3c4cccc(F)c4CCC3C)c2)n[nH]1
InChIInChI=1S/C24H26FN5O3/c1-3-33-23(31)22-28-21(29-30-22)16-7-4-6-15(12-16)13-26-24(32)27-20-14(2)10-11-17-18(20)8-5-9-19(17)25/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H2,26,27,32)(H,28,29,30)
InChIKeyOAJDKTMTMZBPBY-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.91
Rot. Bonds6

About ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 154852218) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID154852218
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Nameethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)NC3c4cccc(F)c4CCC3C)c2)n[nH]1
InChIInChI=1S/C24H26FN5O3/c1-3-33-23(31)22-28-21(29-30-22)16-7-4-6-15(12-16)13-26-24(32)27-20-14(2)10-11-17-18(20)8-5-9-19(17)25/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H2,26,27,32)(H,28,29,30)
InChIKeyOAJDKTMTMZBPBY-UHFFFAOYSA-N
XLogP3.91
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 154852218) is ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)NC3c4cccc(F)c4CCC3C)c2)n[nH]1.
What is the InChIKey of ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is OAJDKTMTMZBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-3-33-23(31)22-28-21(29-30-22)16-7-4-6-15(12-16)13-26-24(32)27-20-14(2)10-11-17-18(20)8-5-9-19(17)25/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H2,26,27,32)(H,28,29,30).
What are the key properties of ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoylamino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 154852218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).