tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate

C25H30ClF3N6O3 — CID 118624919

About tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate (PubChem CID 118624919) has the molecular formula C25H30ClF3N6O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate
• PubChem CID: 118624919
• Molecular Formula: C25H30ClF3N6O3
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.20
• IUPAC Name: tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C(C)(C)COc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C25H30ClF3N6O3/c1-23(2,3)38-22(36)35(6)24(4,5)13-37-16-9-7-14(8-10-16)19-17(25(27,28)29)11-15(12-18(19)26)31-21-32-20(30)33-34-21/h7-12H,13H2,1-6H3,(H4,30,31,32,33,34)
• InChIKey: CDAVNEMQHYHRDA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate (CID 118624919) is tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C)(C)COc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate?

The InChIKey is CDAVNEMQHYHRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N6O3/c1-23(2,3)38-22(36)35(6)24(4,5)13-37-16-9-7-14(8-10-16)19-17(25(27,28)29)11-15(12-18(19)26)31-21-32-20(30)33-34-21/h7-12H,13H2,1-6H3,(H4,30,31,32,33,34).

What are the key properties of tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate has a molecular weight of 555.00 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118624919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).