tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate

C14H19N5O2 — CID 54592906

IUPACtert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(N)cc2)n[nH]1
InChIInChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)16-8-11-17-12(19-18-11)9-4-6-10(15)7-5-9/h4-7H,8,15H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKeyFORWYEGJWLKRQC-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate

tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (PubChem CID 54592906) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
PubChem CID54592906
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Nametert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(N)cc2)n[nH]1
InChIInChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)16-8-11-17-12(19-18-11)9-4-6-10(15)7-5-9/h4-7H,8,15H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKeyFORWYEGJWLKRQC-UHFFFAOYSA-N
XLogP2.08
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (CID 54592906) is tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2ccc(N)cc2)n[nH]1.
What is the InChIKey of tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The InChIKey is FORWYEGJWLKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)16-8-11-17-12(19-18-11)9-4-6-10(15)7-5-9/h4-7H,8,15H2,1-3H3,(H,16,20)(H,17,18,19).
What are the key properties of tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate has a molecular weight of 289.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is sourced from PubChem (CID 54592906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).