benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate

C13H14N4O3 — CID 121208843

IUPACbenzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate
SMILESO=Cc1cn(CCNC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C13H14N4O3/c18-9-12-8-17(16-15-12)7-6-14-13(19)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,14,19)
InChIKeyHFDVKOUERAOJFX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.02
Rot. Bonds6

About benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate

benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate (PubChem CID 121208843) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate
PubChem CID121208843
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Namebenzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate
SMILESO=Cc1cn(CCNC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C13H14N4O3/c18-9-12-8-17(16-15-12)7-6-14-13(19)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,14,19)
InChIKeyHFDVKOUERAOJFX-UHFFFAOYSA-N
XLogP1.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
CID 130537479
benzyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 130166648
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 166637786
benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
CID 130570425
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate (CID 121208843) is benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate is O=Cc1cn(CCNC(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate?
The InChIKey is HFDVKOUERAOJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-9-12-8-17(16-15-12)7-6-14-13(19)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,14,19).
What are the key properties of benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate?
benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate has a molecular weight of 274.28 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-formyltriazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 121208843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).