ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate

C18H24N4O4 — CID 20586020

IUPACethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H24N4O4/c1-4-25-17(23)16-20-15(21-22-16)14(10-12(2)3)19-18(24)26-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,19,24)(H,20,21,22)/t14-/m0/s1
InChIKeyWPLTUAMEZXJGIP-AWEZNQCLSA-N
MW360.41 g/mol
LogP2.99
Rot. Bonds8

About ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 20586020) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID20586020
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nameethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H24N4O4/c1-4-25-17(23)16-20-15(21-22-16)14(10-12(2)3)19-18(24)26-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,19,24)(H,20,21,22)/t14-/m0/s1
InChIKeyWPLTUAMEZXJGIP-AWEZNQCLSA-N
XLogP2.99
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(((benzyloxy)carbonyl)amino)-3-(1H-1,2,4-triazol-3-yl)propanoate
CID 155390176
ethyl 1-[2-[[(1S,2S)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[(1S,2S)-2-benzyloxycyclohexyl]carbamoyl]-1,2,4-triazole-3-carboxylate
CID 16074240
benzyl N-{[3-(piperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}carbamate dihydrochloride
CID 126807632
5-Benzyloxymethyl-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 142768165
1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 86784710
benzyl N-[[3-[1-(2-methoxyethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 132315704
benzyl N-[[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362592
Benzyl [(5-methyl-1 h-1,2,4-triazol-3-yl)methyl]carbamate
CID 129876820
Methyl 2-[5-[1-[2-[2-(phenylmethoxycarbonylamino)acetyl]hydrazinyl]cyclohexyl]tetrazol-1-yl]acetate
CID 178342425
Methyl 2-[5-[2-[2-[2-(phenylmethoxycarbonylamino)acetyl]hydrazinyl]propan-2-yl]tetrazol-1-yl]acetate
CID 178342426
tert-butyl (2R,4S)-2-[3-({[(benzyloxy)carbonyl](methyl)amino}methyl)-1H-1,2,4-triazol-5-yl]-4-fluoropyrrolidine-1-carboxylate
CID 165935940
benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate
CID 9924170

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate (CID 20586020) is ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is WPLTUAMEZXJGIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-4-25-17(23)16-20-15(21-22-16)14(10-12(2)3)19-18(24)26-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,19,24)(H,20,21,22)/t14-/m0/s1.
What are the key properties of ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 20586020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).