7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C18H17N5O3S — CID 69415003

IUPAC7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)NC2CCCN2c2ccc(Oc3cccc(-n4cnnc4)c3)cc21
InChIInChI=1S/C18H17N5O3S/c24-27(25)17-10-15(6-7-16(17)23-8-2-5-18(23)21-27)26-14-4-1-3-13(9-14)22-11-19-20-12-22/h1,3-4,6-7,9-12,18,21H,2,5,8H2
InChIKeyPJZHFYSFMVOALV-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.28
Rot. Bonds3

About 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 69415003) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID69415003
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)NC2CCCN2c2ccc(Oc3cccc(-n4cnnc4)c3)cc21
InChIInChI=1S/C18H17N5O3S/c24-27(25)17-10-15(6-7-16(17)23-8-2-5-18(23)21-27)26-14-4-1-3-13(9-14)22-11-19-20-12-22/h1,3-4,6-7,9-12,18,21H,2,5,8H2
InChIKeyPJZHFYSFMVOALV-UHFFFAOYSA-N
XLogP2.28
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 69415003) is 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is O=S1(=O)NC2CCCN2c2ccc(Oc3cccc(-n4cnnc4)c3)cc21.
What is the InChIKey of 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is PJZHFYSFMVOALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c24-27(25)17-10-15(6-7-16(17)23-8-2-5-18(23)21-27)26-14-4-1-3-13(9-14)22-11-19-20-12-22/h1,3-4,6-7,9-12,18,21H,2,5,8H2.
What are the key properties of 7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
7-[3-(1,2,4-triazol-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 383.43 g/mol, XLogP of 2.28, 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-4-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 69415003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).