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

C18H26ClN5O2S — CID 51554719

IUPACtert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C18H26ClN5O2S/c1-11(2)14(21-17(25)26-18(3,4)5)15-22-23-16(24(15)20)27-10-12-6-8-13(19)9-7-12/h6-9,11,14H,10,20H2,1-5H3,(H,21,25)/t14-/m1/s1
InChIKeyQKHRUYJCGDKZAY-CQSZACIVSA-N
MW411.96 g/mol
LogP4.16
Rot. Bonds6

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

tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate (PubChem CID 51554719) has the molecular formula C18H26ClN5O2S and a molecular weight of 411.96 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate
PubChem CID51554719
Molecular FormulaC18H26ClN5O2S
Molecular Weight411.96 g/mol
Exact Mass411.15
IUPAC Nametert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C18H26ClN5O2S/c1-11(2)14(21-17(25)26-18(3,4)5)15-22-23-16(24(15)20)27-10-12-6-8-13(19)9-7-12/h6-9,11,14H,10,20H2,1-5H3,(H,21,25)/t14-/m1/s1
InChIKeyQKHRUYJCGDKZAY-CQSZACIVSA-N
XLogP4.16
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
CID 51554705
tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
CID 4885911
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126351372
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 124550123
N-[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126358504
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 5223428
2,4-dichloro-N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126361796
2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 3584342

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-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate (CID 51554719) is tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]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-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)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-methylpropyl]carbamate?
The InChIKey is QKHRUYJCGDKZAY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26ClN5O2S/c1-11(2)14(21-17(25)26-18(3,4)5)15-22-23-16(24(15)20)27-10-12-6-8-13(19)9-7-12/h6-9,11,14H,10,20H2,1-5H3,(H,21,25)/t14-/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-methylpropyl]carbamate?
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]carbamate has a molecular weight of 411.96 g/mol, XLogP of 4.16, 6 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-methylpropyl]carbamate is sourced from PubChem (CID 51554719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).