tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate

C23H27N5O5 — CID 55654521

IUPACtert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccc(OC)c(NC(=O)OC(C)(C)C)c3)c2C)c1
InChIInChI=1S/C23H27N5O5/c1-14-20(26-27-28(14)16-8-7-9-17(13-16)31-5)21(29)24-15-10-11-19(32-6)18(12-15)25-22(30)33-23(2,3)4/h7-13H,1-6H3,(H,24,29)(H,25,30)
InChIKeySZFINKAYWBMDBJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate (PubChem CID 55654521) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate
PubChem CID55654521
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Nametert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccc(OC)c(NC(=O)OC(C)(C)C)c3)c2C)c1
InChIInChI=1S/C23H27N5O5/c1-14-20(26-27-28(14)16-8-7-9-17(13-16)31-5)21(29)24-15-10-11-19(32-6)18(12-15)25-22(30)33-23(2,3)4/h7-13H,1-6H3,(H,24,29)(H,25,30)
InChIKeySZFINKAYWBMDBJ-UHFFFAOYSA-N
XLogP4.19
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
CID 55969318
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55723718
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55725083
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
1-(3-methoxyphenyl)-5-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 55670673
1-(3-methoxyphenyl)-5-methyl-N-(3-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 55952566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate (CID 55654521) is tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate is COc1cccc(-n2nnc(C(=O)Nc3ccc(OC)c(NC(=O)OC(C)(C)C)c3)c2C)c1.
What is the InChIKey of tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate?
The InChIKey is SZFINKAYWBMDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-14-20(26-27-28(14)16-8-7-9-17(13-16)31-5)21(29)24-15-10-11-19(32-6)18(12-15)25-22(30)33-23(2,3)4/h7-13H,1-6H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 55654521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).