6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

C17H15ClN6S — CID 72916280

IUPAC6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(-n3nc(C4CC4)nc3-c3nn(C)cc3Cl)cc2s1
InChIInChI=1S/C17H15ClN6S/c1-9-19-13-6-5-11(7-14(13)25-9)24-17(15-12(18)8-23(2)21-15)20-16(22-24)10-3-4-10/h5-8,10H,3-4H2,1-2H3
InChIKeyAFNKWHCYGCMXNU-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.12
Rot. Bonds3

About 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole (PubChem CID 72916280) has the molecular formula C17H15ClN6S and a molecular weight of 370.87 g/mol. Its IUPAC name is 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
PubChem CID72916280
Molecular FormulaC17H15ClN6S
Molecular Weight370.87 g/mol
Exact Mass370.08
IUPAC Name6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
SMILESCc1nc2ccc(-n3nc(C4CC4)nc3-c3nn(C)cc3Cl)cc2s1
InChIInChI=1S/C17H15ClN6S/c1-9-19-13-6-5-11(7-14(13)25-9)24-17(15-12(18)8-23(2)21-15)20-16(22-24)10-3-4-10/h5-8,10H,3-4H2,1-2H3
InChIKeyAFNKWHCYGCMXNU-UHFFFAOYSA-N
XLogP4.12
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
The IUPAC name of 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole (CID 72916280) is 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole is Cc1nc2ccc(-n3nc(C4CC4)nc3-c3nn(C)cc3Cl)cc2s1.
What is the InChIKey of 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
The InChIKey is AFNKWHCYGCMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6S/c1-9-19-13-6-5-11(7-14(13)25-9)24-17(15-12(18)8-23(2)21-15)20-16(22-24)10-3-4-10/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole?
6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole has a molecular weight of 370.87 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 72916280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).