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

C22H24ClF3N6O3 — CID 90391735

IUPACtert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3N6O3/c1-21(2,3)35-20(33)28-8-9-34-14-6-4-12(5-7-14)17-15(22(24,25)26)10-13(11-16(17)23)29-19-30-18(27)31-32-19/h4-7,10-11H,8-9H2,1-3H3,(H,28,33)(H4,27,29,30,31,32)
InChIKeySUKGBNZZUFTGSM-UHFFFAOYSA-N
MW512.92 g/mol
LogP5.37
Rot. Bonds7

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

tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate (PubChem CID 90391735) has the molecular formula C22H24ClF3N6O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate
PubChem CID90391735
Molecular FormulaC22H24ClF3N6O3
Molecular Weight512.92 g/mol
Exact Mass512.16
IUPAC Nametert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H24ClF3N6O3/c1-21(2,3)35-20(33)28-8-9-34-14-6-4-12(5-7-14)17-15(22(24,25)26)10-13(11-16(17)23)29-19-30-18(27)31-32-19/h4-7,10-11H,8-9H2,1-3H3,(H,28,33)(H4,27,29,30,31,32)
InChIKeySUKGBNZZUFTGSM-UHFFFAOYSA-N
XLogP5.37
TPSA127.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate (CID 90391735) is tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate?
The InChIKey is SUKGBNZZUFTGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O3/c1-21(2,3)35-20(33)28-8-9-34-14-6-4-12(5-7-14)17-15(22(24,25)26)10-13(11-16(17)23)29-19-30-18(27)31-32-19/h4-7,10-11H,8-9H2,1-3H3,(H,28,33)(H4,27,29,30,31,32).
What are the key properties of tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate has a molecular weight of 512.92 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 90391735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).