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

C16H16ClF2N7O2 — CID 138551958

IUPACtert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=C/N=[N+]=[N-])c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H16ClF2N7O2/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/h4-8,13H,1-3H3,(H,24,27)/b11-7+
InChIKeyQWQRQNMNGPOFQK-YRNVUSSQSA-N
MW411.80 g/mol
LogP4.99
Rot. Bonds5

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

tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate (PubChem CID 138551958) has the molecular formula C16H16ClF2N7O2 and a molecular weight of 411.80 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate
PubChem CID138551958
Molecular FormulaC16H16ClF2N7O2
Molecular Weight411.80 g/mol
Exact Mass411.10
IUPAC Nametert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=C/N=[N+]=[N-])c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H16ClF2N7O2/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/h4-8,13H,1-3H3,(H,24,27)/b11-7+
InChIKeyQWQRQNMNGPOFQK-YRNVUSSQSA-N
XLogP4.99
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 54.99
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

CID 117671645
CID 117671645
CID 126654137
CID 126654137
CID 138544859
CID 138544859
CID 138544860
CID 138544860
CID 138544880
CID 138544880
CID 138544881
CID 138544881
CID 138544907
CID 138544907
CID 138544909
CID 138544909
CID 138544959
CID 138544959
CID 138544961
CID 138544961
CID 138545146
CID 138545146
CID 138545147
CID 138545147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate (CID 138551958) is tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate is CC(C)(C)OC(=O)N/C(=C/N=[N+]=[N-])c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate?
The InChIKey is QWQRQNMNGPOFQK-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H16ClF2N7O2/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/h4-8,13H,1-3H3,(H,24,27)/b11-7+.
What are the key properties of tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate?
tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate has a molecular weight of 411.80 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethenyl]carbamate is sourced from PubChem (CID 138551958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).