4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane

C13H15FN8S — CID 10125844

IUPAC4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane
SMILES[H]N=S1CCN(c2ccc(-n3cc(CN=[N+]=[N-])nn3)cc2F)CC1
InChIInChI=1S/C13H15FN8S/c14-12-7-11(22-9-10(18-20-22)8-17-19-15)1-2-13(12)21-3-5-23(16)6-4-21/h1-2,7,9,16H,3-6,8H2
InChIKeySARUGPWLDJTBRR-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.42
Rot. Bonds4

About 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane

4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane (PubChem CID 10125844) has the molecular formula C13H15FN8S and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane.

Molecular Properties

Compound Name4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane
PubChem CID10125844
Molecular FormulaC13H15FN8S
Molecular Weight334.38 g/mol
Exact Mass334.11
IUPAC Name4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane
SMILES[H]N=S1CCN(c2ccc(-n3cc(CN=[N+]=[N-])nn3)cc2F)CC1
InChIInChI=1S/C13H15FN8S/c14-12-7-11(22-9-10(18-20-22)8-17-19-15)1-2-13(12)21-3-5-23(16)6-4-21/h1-2,7,9,16H,3-6,8H2
InChIKeySARUGPWLDJTBRR-UHFFFAOYSA-N
XLogP2.42
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorophenyl]-1-imino-1,4-thiazinane?
The IUPAC name of 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane (CID 10125844) is 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane.
What is the SMILES notation for 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane?
The canonical SMILES for 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane is [H]N=S1CCN(c2ccc(-n3cc(CN=[N+]=[N-])nn3)cc2F)CC1.
What is the InChIKey of 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane?
The InChIKey is SARUGPWLDJTBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN8S/c14-12-7-11(22-9-10(18-20-22)8-17-19-15)1-2-13(12)21-3-5-23(16)6-4-21/h1-2,7,9,16H,3-6,8H2.
What are the key properties of 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane?
4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane has a molecular weight of 334.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]-1-imino-1,4-thiazinane is sourced from PubChem (CID 10125844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).