tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

C16H18ClF2N7O2 — CID 139304802

IUPACtert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H18ClF2N7O2/c1-16(2,3)28-15(27)24-11(7-22-25-20)9-4-5-10(17)12(6-9)26-14(13(18)19)21-8-23-26/h4-6,8,11,13H,7H2,1-3H3,(H,24,27)/t11-/m1/s1
InChIKeyLPXUXHCOLQBOGO-LLVKDONJSA-N
MW413.82 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (PubChem CID 139304802) has the molecular formula C16H18ClF2N7O2 and a molecular weight of 413.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
PubChem CID139304802
Molecular FormulaC16H18ClF2N7O2
Molecular Weight413.82 g/mol
Exact Mass413.12
IUPAC Nametert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H18ClF2N7O2/c1-16(2,3)28-15(27)24-11(7-22-25-20)9-4-5-10(17)12(6-9)26-14(13(18)19)21-8-23-26/h4-6,8,11,13H,7H2,1-3H3,(H,24,27)/t11-/m1/s1
InChIKeyLPXUXHCOLQBOGO-LLVKDONJSA-N
XLogP4.73
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate
CID 162572946
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 139305617
[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate
CID 175024639
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate
CID 155110342
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate
CID 139305335
tert-butyl N-(4-azido-1-phenylbutyl)carbamate
CID 86590308
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate
CID 139305622
(3R,5R)-6-azido-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91233728
tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
CID 111706437
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (CID 139304802) is tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The InChIKey is LPXUXHCOLQBOGO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18ClF2N7O2/c1-16(2,3)28-15(27)24-11(7-22-25-20)9-4-5-10(17)12(6-9)26-14(13(18)19)21-8-23-26/h4-6,8,11,13H,7H2,1-3H3,(H,24,27)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate has a molecular weight of 413.82 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 139304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).