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

C12H10ClF2N7O2 — CID 155613392

IUPAC[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate
SMILES[N-]=[N+]=NC[C@@H](OC(N)=O)c1ccc(Cl)c(-n2cnc(C(F)F)n2)c1
InChIInChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(9(4-19-21-17)24-12(16)23)3-8(7)22-5-18-11(20-22)10(14)15/h1-3,5,9-10H,4H2,(H2,16,23)/t9-/m1/s1
InChIKeyRZAFJVSRVKVYCZ-SECBINFHSA-N
MW357.71 g/mol
LogP3.31
Rot. Bonds6

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

[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate (PubChem CID 155613392) 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-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate
PubChem CID155613392
Molecular FormulaC12H10ClF2N7O2
Molecular Weight357.71 g/mol
Exact Mass357.06
IUPAC Name[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate
SMILES[N-]=[N+]=NC[C@@H](OC(N)=O)c1ccc(Cl)c(-n2cnc(C(F)F)n2)c1
InChIInChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(9(4-19-21-17)24-12(16)23)3-8(7)22-5-18-11(20-22)10(14)15/h1-3,5,9-10H,4H2,(H2,16,23)/t9-/m1/s1
InChIKeyRZAFJVSRVKVYCZ-SECBINFHSA-N
XLogP3.31
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.71
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?
The IUPAC name of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate (CID 155613392) is [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate.
What is the SMILES notation for [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?
The canonical SMILES for [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate is [N-]=[N+]=NC[C@@H](OC(N)=O)c1ccc(Cl)c(-n2cnc(C(F)F)n2)c1.
What is the InChIKey of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?
The InChIKey is RZAFJVSRVKVYCZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H10ClF2N7O2/c13-7-2-1-6(9(4-19-21-17)24-12(16)23)3-8(7)22-5-18-11(20-22)10(14)15/h1-3,5,9-10H,4H2,(H2,16,23)/t9-/m1/s1.
What are the key properties of [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate?
[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate has a molecular weight of 357.71 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate is sourced from PubChem (CID 155613392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).