tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate

C22H26N4O2 — CID 90439638

IUPACtert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
SMILESCc1ccc(-n2cnc(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N4O2/c1-16-5-11-19(12-6-16)26-15-24-20(25-26)18-9-7-17(8-10-18)13-14-23-21(27)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,27)
InChIKeyGYQXYMNSWUJIEY-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate (PubChem CID 90439638) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
PubChem CID90439638
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Nametert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
SMILESCc1ccc(-n2cnc(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N4O2/c1-16-5-11-19(12-6-16)26-15-24-20(25-26)18-9-7-17(8-10-18)13-14-23-21(27)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,27)
InChIKeyGYQXYMNSWUJIEY-UHFFFAOYSA-N
XLogP4.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90439618
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90439626
tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
CID 175068465
tert-butyl N-[2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;2-[4-[2-(isocyanomethyl)tetrazol-5-yl]phenyl]ethanamine
CID 159627953
3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine
CID 170338580
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate (CID 90439638) is tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate is Cc1ccc(-n2cnc(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
The InChIKey is GYQXYMNSWUJIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16-5-11-19(12-6-16)26-15-24-20(25-26)18-9-7-17(8-10-18)13-14-23-21(27)28-22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate has a molecular weight of 378.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 90439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).