2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C13H10N4OS — CID 140539964

IUPAC2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESc1ccc2c(c1)OCCc1sc(-n3ccnn3)nc1-2
InChIInChI=1S/C13H10N4OS/c1-2-4-10-9(3-1)12-11(5-8-18-10)19-13(15-12)17-7-6-14-16-17/h1-4,6-7H,5,8H2
InChIKeyQDPQKYZSRMIHIC-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.33
Rot. Bonds1

About 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 140539964) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID140539964
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESc1ccc2c(c1)OCCc1sc(-n3ccnn3)nc1-2
InChIInChI=1S/C13H10N4OS/c1-2-4-10-9(3-1)12-11(5-8-18-10)19-13(15-12)17-7-6-14-16-17/h1-4,6-7H,5,8H2
InChIKeyQDPQKYZSRMIHIC-UHFFFAOYSA-N
XLogP2.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 140539964) is 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is c1ccc2c(c1)OCCc1sc(-n3ccnn3)nc1-2.
What is the InChIKey of 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is QDPQKYZSRMIHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-2-4-10-9(3-1)12-11(5-8-18-10)19-13(15-12)17-7-6-14-16-17/h1-4,6-7H,5,8H2.
What are the key properties of 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 270.32 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 140539964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).