2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole

C20H19N5OS — CID 72879481

IUPAC2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCc1nc2ccc(-n3nc(-c4ccncc4)nc3CC3CCOC3)cc2s1
InChIInChI=1S/C20H19N5OS/c1-13-22-17-3-2-16(11-18(17)27-13)25-19(10-14-6-9-26-12-14)23-20(24-25)15-4-7-21-8-5-15/h2-5,7-8,11,14H,6,9-10,12H2,1H3
InChIKeyKMFLXZQLQYEQSE-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.83
Rot. Bonds4

About 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole

2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole (PubChem CID 72879481) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole
PubChem CID72879481
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCc1nc2ccc(-n3nc(-c4ccncc4)nc3CC3CCOC3)cc2s1
InChIInChI=1S/C20H19N5OS/c1-13-22-17-3-2-16(11-18(17)27-13)25-19(10-14-6-9-26-12-14)23-20(24-25)15-4-7-21-8-5-15/h2-5,7-8,11,14H,6,9-10,12H2,1H3
InChIKeyKMFLXZQLQYEQSE-UHFFFAOYSA-N
XLogP3.83
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole (CID 72879481) is 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole is Cc1nc2ccc(-n3nc(-c4ccncc4)nc3CC3CCOC3)cc2s1.
What is the InChIKey of 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The InChIKey is KMFLXZQLQYEQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-22-17-3-2-16(11-18(17)27-13)25-19(10-14-6-9-26-12-14)23-20(24-25)15-4-7-21-8-5-15/h2-5,7-8,11,14H,6,9-10,12H2,1H3.
What are the key properties of 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole has a molecular weight of 377.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[5-(oxolan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 72879481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).