tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate

C8H12N4O3 — CID 20624469

IUPACtert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1n[nH]c(C=O)n1
InChIInChI=1S/C8H12N4O3/c1-8(2,3)15-7(14)10-6-9-5(4-13)11-12-6/h4H,1-3H3,(H2,9,10,11,12,14)
InChIKeyABHLVCFNVPUSCT-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.96
Rot. Bonds2

About tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate

tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate (PubChem CID 20624469) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate
PubChem CID20624469
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Nametert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1n[nH]c(C=O)n1
InChIInChI=1S/C8H12N4O3/c1-8(2,3)15-7(14)10-6-9-5(4-13)11-12-6/h4H,1-3H3,(H2,9,10,11,12,14)
InChIKeyABHLVCFNVPUSCT-UHFFFAOYSA-N
XLogP0.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-formyl-1H-pyrazol-5-yl)carbamate
CID 20624447
tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate
CID 134128965
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
tert-butyl N-(5-chloro-6-formyl-2-pyridinyl)carbamate
CID 123779338
tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
CID 89084735
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
CID 143508847
tert-butyl N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)carbamate
CID 147916897
tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698
tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
CID 83854419
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate (CID 20624469) is tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate is CC(C)(C)OC(=O)Nc1n[nH]c(C=O)n1.
What is the InChIKey of tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate?
The InChIKey is ABHLVCFNVPUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-8(2,3)15-7(14)10-6-9-5(4-13)11-12-6/h4H,1-3H3,(H2,9,10,11,12,14).
What are the key properties of tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate?
tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate has a molecular weight of 212.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate is sourced from PubChem (CID 20624469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).