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

C21H22N6OS — CID 90113698

IUPAC9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-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(-c3n[nH]c(C(C)C)n3)sc1CCO2
InChIInChI=1S/C21H22N6OS/c1-10(2)19-23-20(27-26-19)21-22-18-14-9-13(17-11(3)24-25-12(17)4)5-6-15(14)28-8-7-16(18)29-21/h5-6,9-10H,7-8H2,1-4H3,(H,24,25)(H,23,26,27)
InChIKeyMTFYLMIIEMZAIT-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.66
Rot. Bonds3

About 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-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-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 90113698) 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-(5-propan-2-yl-1H-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-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID90113698
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-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(-c3n[nH]c(C(C)C)n3)sc1CCO2
InChIInChI=1S/C21H22N6OS/c1-10(2)19-23-20(27-26-19)21-22-18-14-9-13(17-11(3)24-25-12(17)4)5-6-15(14)28-8-7-16(18)29-21/h5-6,9-10H,7-8H2,1-4H3,(H,24,25)(H,23,26,27)
InChIKeyMTFYLMIIEMZAIT-UHFFFAOYSA-N
XLogP4.66
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-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-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 90113698) is 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-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-(5-propan-2-yl-1H-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-(5-propan-2-yl-1H-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(-c3n[nH]c(C(C)C)n3)sc1CCO2.
What is the InChIKey of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is MTFYLMIIEMZAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-10(2)19-23-20(27-26-19)21-22-18-14-9-13(17-11(3)24-25-12(17)4)5-6-15(14)28-8-7-16(18)29-21/h5-6,9-10H,7-8H2,1-4H3,(H,24,25)(H,23,26,27).
What are the key properties of 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-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-(5-propan-2-yl-1H-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 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 90113698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).