7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

C18H17N5OS — CID 90986135

IUPAC7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2cncn2)c1
InChIInChI=1S/C18H17N5OS/c1-3-13(23-12-19-11-20-23)9-14(4-1)24-15-6-7-16-17(10-15)25-21-18-5-2-8-22(16)18/h1,3-4,6-7,9-12,18,21H,2,5,8H2
InChIKeyNUHJLRSVUXSHQU-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.60
Rot. Bonds3

About 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (PubChem CID 90986135) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.

Molecular Properties

Compound Name7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
PubChem CID90986135
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2cncn2)c1
InChIInChI=1S/C18H17N5OS/c1-3-13(23-12-19-11-20-23)9-14(4-1)24-15-6-7-16-17(10-15)25-21-18-5-2-8-22(16)18/h1,3-4,6-7,9-12,18,21H,2,5,8H2
InChIKeyNUHJLRSVUXSHQU-UHFFFAOYSA-N
XLogP3.60
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The IUPAC name of 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (CID 90986135) is 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.
What is the SMILES notation for 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The canonical SMILES for 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(-n2cncn2)c1.
What is the InChIKey of 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The InChIKey is NUHJLRSVUXSHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-3-13(23-12-19-11-20-23)9-14(4-1)24-15-6-7-16-17(10-15)25-21-18-5-2-8-22(16)18/h1,3-4,6-7,9-12,18,21H,2,5,8H2.
What are the key properties of 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine has a molecular weight of 351.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is sourced from PubChem (CID 90986135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).