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

C13H10N4OS — CID 140539966

IUPAC2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESc1ccc2c(c1)OCCc1sc(-c3ncn[nH]3)nc1-2
InChIInChI=1S/C13H10N4OS/c1-2-4-9-8(3-1)11-10(5-6-18-9)19-13(16-11)12-14-7-15-17-12/h1-4,7H,5-6H2,(H,14,15,17)
InChIKeySZSCTEZWLGRWKB-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.53
Rot. Bonds1

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

2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 140539966) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID140539966
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESc1ccc2c(c1)OCCc1sc(-c3ncn[nH]3)nc1-2
InChIInChI=1S/C13H10N4OS/c1-2-4-9-8(3-1)11-10(5-6-18-9)19-13(16-11)12-14-7-15-17-12/h1-4,7H,5-6H2,(H,14,15,17)
InChIKeySZSCTEZWLGRWKB-UHFFFAOYSA-N
XLogP2.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 140539966) is 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is c1ccc2c(c1)OCCc1sc(-c3ncn[nH]3)nc1-2.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is SZSCTEZWLGRWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-2-4-9-8(3-1)11-10(5-6-18-9)19-13(16-11)12-14-7-15-17-12/h1-4,7H,5-6H2,(H,14,15,17).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 270.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 140539966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).