2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole

C16H13N5S — CID 45484850

IUPAC2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole
SMILESCc1nc2cc(-c3nnn(-c4cccnc4)c3C)ccc2s1
InChIInChI=1S/C16H13N5S/c1-10-16(19-20-21(10)13-4-3-7-17-9-13)12-5-6-15-14(8-12)18-11(2)22-15/h3-9H,1-2H3
InChIKeyTUMXYGIWQHAHFZ-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.56
Rot. Bonds2

About 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole

2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole (PubChem CID 45484850) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole
PubChem CID45484850
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole
SMILESCc1nc2cc(-c3nnn(-c4cccnc4)c3C)ccc2s1
InChIInChI=1S/C16H13N5S/c1-10-16(19-20-21(10)13-4-3-7-17-9-13)12-5-6-15-14(8-12)18-11(2)22-15/h3-9H,1-2H3
InChIKeyTUMXYGIWQHAHFZ-UHFFFAOYSA-N
XLogP3.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole (CID 45484850) is 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole is Cc1nc2cc(-c3nnn(-c4cccnc4)c3C)ccc2s1.
What is the InChIKey of 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole?
The InChIKey is TUMXYGIWQHAHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-10-16(19-20-21(10)13-4-3-7-17-9-13)12-5-6-15-14(8-12)18-11(2)22-15/h3-9H,1-2H3.
What are the key properties of 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole?
2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole has a molecular weight of 307.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 45484850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).