4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide

C13H13F2N7O2S — CID 10150341

IUPAC4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide
SMILES[N-]=[N+]=NCc1cn(-c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C13H13F2N7O2S/c14-11-5-10(22-8-9(18-20-22)7-17-19-16)6-12(15)13(11)21-1-3-25(23,24)4-2-21/h5-6,8H,1-4,7H2
InChIKeyMHVFXXDTFRUNNS-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.59
Rot. Bonds4

About 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide

4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 10150341) has the molecular formula C13H13F2N7O2S and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID10150341
Molecular FormulaC13H13F2N7O2S
Molecular Weight369.36 g/mol
Exact Mass369.08
IUPAC Name4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide
SMILES[N-]=[N+]=NCc1cn(-c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)nn1
InChIInChI=1S/C13H13F2N7O2S/c14-11-5-10(22-8-9(18-20-22)7-17-19-16)6-12(15)13(11)21-1-3-25(23,24)4-2-21/h5-6,8H,1-4,7H2
InChIKeyMHVFXXDTFRUNNS-UHFFFAOYSA-N
XLogP1.59
TPSA116.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide (CID 10150341) is 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide is [N-]=[N+]=NCc1cn(-c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)nn1.
What is the InChIKey of 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is MHVFXXDTFRUNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N7O2S/c14-11-5-10(22-8-9(18-20-22)7-17-19-16)6-12(15)13(11)21-1-3-25(23,24)4-2-21/h5-6,8H,1-4,7H2.
What are the key properties of 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide?
4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 369.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(azidomethyl)triazol-1-yl]-2,6-difluorophenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 10150341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).