tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate

C22H25N5O4 — CID 56524351

IUPACtert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-22(2,3)31-21(29)24-16-7-5-6-15(12-16)20(28)23-13-18-25-19(27-26-18)14-8-10-17(30-4)11-9-14/h5-12H,13H2,1-4H3,(H,23,28)(H,24,29)(H,25,26,27)
InChIKeyAXMOBYZTUAZNJP-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate (PubChem CID 56524351) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
PubChem CID56524351
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nametert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-22(2,3)31-21(29)24-16-7-5-6-15(12-16)20(28)23-13-18-25-19(27-26-18)14-8-10-17(30-4)11-9-14/h5-12H,13H2,1-4H3,(H,23,28)(H,24,29)(H,25,26,27)
InChIKeyAXMOBYZTUAZNJP-UHFFFAOYSA-N
XLogP3.76
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate with MolForge

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Related Compounds

N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 56523981
tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524002
tert-butyl N-[3-[(2-methoxy-4-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 55539748
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate (CID 56524351) is tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate is COc1ccc(-c2n[nH]c(CNC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)cc1.
What is the InChIKey of tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate?
The InChIKey is AXMOBYZTUAZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-22(2,3)31-21(29)24-16-7-5-6-15(12-16)20(28)23-13-18-25-19(27-26-18)14-8-10-17(30-4)11-9-14/h5-12H,13H2,1-4H3,(H,23,28)(H,24,29)(H,25,26,27).
What are the key properties of tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 56524351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).