tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate

C22H26ClN5O2S — CID 51554705

IUPACtert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C22H26ClN5O2S/c1-22(2,3)30-21(29)25-18(13-15-7-5-4-6-8-15)19-26-27-20(28(19)24)31-14-16-9-11-17(23)12-10-16/h4-12,18H,13-14,24H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyXUUJFGOITYWNIW-GOSISDBHSA-N
MW460.00 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate (PubChem CID 51554705) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
PubChem CID51554705
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Nametert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C22H26ClN5O2S/c1-22(2,3)30-21(29)25-18(13-15-7-5-4-6-8-15)19-26-27-20(28(19)24)31-14-16-9-11-17(23)12-10-16/h4-12,18H,13-14,24H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyXUUJFGOITYWNIW-GOSISDBHSA-N
XLogP4.75
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate (CID 51554705) is tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(Cl)cc2)n1N.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate?
The InChIKey is XUUJFGOITYWNIW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-22(2,3)30-21(29)25-18(13-15-7-5-4-6-8-15)19-26-27-20(28(19)24)31-14-16-9-11-17(23)12-10-16/h4-12,18H,13-14,24H2,1-3H3,(H,25,29)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate has a molecular weight of 460.00 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 51554705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).