9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C21H22N6OS — CID 53234979

IUPAC9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCc1n[nH]c(C)c1-c1ccc2c(c1)-c1nc(-c3ncnn3C(C)C)sc1CCO2
InChIInChI=1S/C21H22N6OS/c1-11(2)27-20(22-10-23-27)21-24-19-15-9-14(18-12(3)25-26-13(18)4)5-6-16(15)28-8-7-17(19)29-21/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)
InChIKeyXJAIVAGNPXUFBY-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.59
Rot. Bonds3

About 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 53234979) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID53234979
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCc1n[nH]c(C)c1-c1ccc2c(c1)-c1nc(-c3ncnn3C(C)C)sc1CCO2
InChIInChI=1S/C21H22N6OS/c1-11(2)27-20(22-10-23-27)21-24-19-15-9-14(18-12(3)25-26-13(18)4)5-6-16(15)28-8-7-17(19)29-21/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)
InChIKeyXJAIVAGNPXUFBY-UHFFFAOYSA-N
XLogP4.59
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 53234979) is 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is Cc1n[nH]c(C)c1-c1ccc2c(c1)-c1nc(-c3ncnn3C(C)C)sc1CCO2.
What is the InChIKey of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is XJAIVAGNPXUFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-11(2)27-20(22-10-23-27)21-24-19-15-9-14(18-12(3)25-26-13(18)4)5-6-16(15)28-8-7-17(19)29-21/h5-6,9-11H,7-8H2,1-4H3,(H,25,26).
What are the key properties of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 406.52 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 53234979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).