methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate

C18H23N3O2 — CID 121340268

IUPACmethyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate
SMILESCCn1c(C2Cc3ccccc3C2)nnc1[C@H](C)CC(=O)OC
InChIInChI=1S/C18H23N3O2/c1-4-21-17(12(2)9-16(22)23-3)19-20-18(21)15-10-13-7-5-6-8-14(13)11-15/h5-8,12,15H,4,9-11H2,1-3H3/t12-/m1/s1
InChIKeyQGDFPCUVABJCQZ-GFCCVEGCSA-N
MW313.40 g/mol
LogP2.85
Rot. Bonds5

About methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate

methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate (PubChem CID 121340268) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate
PubChem CID121340268
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namemethyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate
SMILESCCn1c(C2Cc3ccccc3C2)nnc1[C@H](C)CC(=O)OC
InChIInChI=1S/C18H23N3O2/c1-4-21-17(12(2)9-16(22)23-3)19-20-18(21)15-10-13-7-5-6-8-14(13)11-15/h5-8,12,15H,4,9-11H2,1-3H3/t12-/m1/s1
InChIKeyQGDFPCUVABJCQZ-GFCCVEGCSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate?
The IUPAC name of methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate (CID 121340268) is methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate is CCn1c(C2Cc3ccccc3C2)nnc1[C@H](C)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate?
The InChIKey is QGDFPCUVABJCQZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-21-17(12(2)9-16(22)23-3)19-20-18(21)15-10-13-7-5-6-8-14(13)11-15/h5-8,12,15H,4,9-11H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate?
methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate has a molecular weight of 313.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]butanoate is sourced from PubChem (CID 121340268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).