[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid

C12H10ClF2N7O2 — CID 138544959

IUPAC[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
SMILES[N-]=[N+]=NC[C@@H](NC(=O)O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(8(4-18-21-16)20-12(23)24)3-9(7)22-11(10(14)15)17-5-19-22/h1-3,5,8,10,20H,4H2,(H,23,24)/t8-/m1/s1
InChIKeyKJRMYMCFMKJPTR-MRVPVSSYSA-N
MW357.71 g/mol
LogP3.48
Rot. Bonds6

About [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid

[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid (PubChem CID 138544959) has the molecular formula C12H10ClF2N7O2 and a molecular weight of 357.71 g/mol. Its IUPAC name is [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
PubChem CID138544959
Molecular FormulaC12H10ClF2N7O2
Molecular Weight357.71 g/mol
Exact Mass357.06
IUPAC Name[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
SMILES[N-]=[N+]=NC[C@@H](NC(=O)O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(8(4-18-21-16)20-12(23)24)3-9(7)22-11(10(14)15)17-5-19-22/h1-3,5,8,10,20H,4H2,(H,23,24)/t8-/m1/s1
InChIKeyKJRMYMCFMKJPTR-MRVPVSSYSA-N
XLogP3.48
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.71
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(R)-2-(1-(4-chlorobenzyl)-1H-1,2,4-triazol-5-yl)-N-(4-(trifluoromethyl)phenyl)pyrrolidine-1-carboxamide
CID 25254218
1-(4-chloro-3-methylphenyl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97922854
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 25254518
[2-Chloro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]carbamic acid
CID 67519418
N-[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 138544859
N-[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 138544860
[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
[(1S)-2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544907
[2-Amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544909
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid (CID 138544959) is [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid is [N-]=[N+]=NC[C@@H](NC(=O)O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
The InChIKey is KJRMYMCFMKJPTR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(8(4-18-21-16)20-12(23)24)3-9(7)22-11(10(14)15)17-5-19-22/h1-3,5,8,10,20H,4H2,(H,23,24)/t8-/m1/s1.
What are the key properties of [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid?
[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid has a molecular weight of 357.71 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 138544959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).