tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate

C17H24N4O2 — CID 118124561

IUPACtert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)c1cccc(-n2nncc2CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N4O2/c1-12(2)13-7-6-8-14(9-13)21-15(11-19-20-21)10-18-16(22)23-17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,22)
InChIKeyQHDSINSHDAZBRW-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate

tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate (PubChem CID 118124561) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate
PubChem CID118124561
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)c1cccc(-n2nncc2CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N4O2/c1-12(2)13-7-6-8-14(9-13)21-15(11-19-20-21)10-18-16(22)23-17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,22)
InChIKeyQHDSINSHDAZBRW-UHFFFAOYSA-N
XLogP3.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[2-(2-hydroxy-4-propan-2-ylphenyl)ethyl]carbamate
CID 18457008
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068
tert-butyl N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]carbamate
CID 107711346
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[[3-(1-cyclobutylethyl)imidazol-4-yl]methyl]carbamate
CID 114707891
tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
CID 113354942
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
CID 114690012
tert-butyl N-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]carbamate
CID 101236450

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate (CID 118124561) is tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate is CC(C)c1cccc(-n2nncc2CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate?
The InChIKey is QHDSINSHDAZBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12(2)13-7-6-8-14(9-13)21-15(11-19-20-21)10-18-16(22)23-17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 118124561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).