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

C16H23N5O2 — CID 151595289

IUPACtert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate
SMILESCc1nc(-c2ccccc2)nn1CCNNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N5O2/c1-12-18-14(13-8-6-5-7-9-13)20-21(12)11-10-17-19-15(22)23-16(2,3)4/h5-9,17H,10-11H2,1-4H3,(H,19,22)
InChIKeyQJIPQBLIPVRRKA-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.28
Rot. Bonds5

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

tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate (PubChem CID 151595289) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate
PubChem CID151595289
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Nametert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate
SMILESCc1nc(-c2ccccc2)nn1CCNNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23N5O2/c1-12-18-14(13-8-6-5-7-9-13)20-21(12)11-10-17-19-15(22)23-16(2,3)4/h5-9,17H,10-11H2,1-4H3,(H,19,22)
InChIKeyQJIPQBLIPVRRKA-UHFFFAOYSA-N
XLogP2.28
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate
CID 150029746
tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
CID 134499343
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948
tert-butyl N-[(7-phenylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175306900
[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid
CID 69217055
tert-butyl N-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 52903782
tert-butyl N-(phenoxyamino)carbamate
CID 22887615
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indazol-3-yl] acetate
CID 174665759
tert-butyl N-(2-benzylhydrazinyl)carbamate
CID 69172873
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102
tert-butyl N-(1-phenylethenylamino)carbamate
CID 2692506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate?
The IUPAC name of tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate (CID 151595289) is tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate is Cc1nc(-c2ccccc2)nn1CCNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate?
The InChIKey is QJIPQBLIPVRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-18-14(13-8-6-5-7-9-13)20-21(12)11-10-17-19-15(22)23-16(2,3)4/h5-9,17H,10-11H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate?
tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate is sourced from PubChem (CID 151595289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).