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

C21H24N4O2 — CID 90439618

IUPACtert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
SMILESCc1ccc(-n2cnc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C21H24N4O2/c1-15-5-11-18(12-6-15)25-14-23-19(24-25)17-9-7-16(8-10-17)13-22-20(26)27-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyNESHVGHFHYEYMS-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.27
Rot. Bonds4

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

tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (PubChem CID 90439618) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
PubChem CID90439618
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nametert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
SMILESCc1ccc(-n2cnc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C21H24N4O2/c1-15-5-11-18(12-6-15)25-14-23-19(24-25)17-9-7-16(8-10-17)13-22-20(26)27-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyNESHVGHFHYEYMS-UHFFFAOYSA-N
XLogP4.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 90439638
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90439626
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675039
tert-butyl N-[[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 17476260
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 148985586
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 175824331
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (CID 90439618) is tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is Cc1ccc(-n2cnc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is NESHVGHFHYEYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-5-11-18(12-6-15)25-14-23-19(24-25)17-9-7-16(8-10-17)13-22-20(26)27-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 90439618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).