2H-benzotriazole;2-butyl-1,3-thiazole

C13H16N4S — CID 174908813

IUPAC2H-benzotriazole;2-butyl-1,3-thiazole
SMILESCCCCc1nccs1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C7H11NS.C6H5N3/c1-2-3-4-7-8-5-6-9-7;1-2-4-6-5(3-1)7-9-8-6/h5-6H,2-4H2,1H3;1-4H,(H,7,8,9)
InChIKeyILLDHDAEFLETJA-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.44
Rot. Bonds3

About 2H-benzotriazole;2-butyl-1,3-thiazole

2H-benzotriazole;2-butyl-1,3-thiazole (PubChem CID 174908813) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2H-benzotriazole;2-butyl-1,3-thiazole.

Molecular Properties

Compound Name2H-benzotriazole;2-butyl-1,3-thiazole
PubChem CID174908813
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2H-benzotriazole;2-butyl-1,3-thiazole
SMILESCCCCc1nccs1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C7H11NS.C6H5N3/c1-2-3-4-7-8-5-6-9-7;1-2-4-6-5(3-1)7-9-8-6/h5-6H,2-4H2,1H3;1-4H,(H,7,8,9)
InChIKeyILLDHDAEFLETJA-UHFFFAOYSA-N
XLogP3.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-Phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
CID 57382663
2-[[1-(3-Pyridyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382664
Benzthiazolyltriazole
CID 129767011
2-(Benzotriazol-1-ylsulfonyl)-1,3-thiazole
CID 26794696
2-[4-(5-Fluoro-1,3-benzothiazol-2-yl)triazol-1-yl]ethanamine
CID 65948542
2-[4-(6-Fluoro-1,3-benzothiazol-2-yl)triazol-1-yl]ethanamine
CID 79147707
[1-[(5-Fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine
CID 113313948
[1-[(6-Fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine
CID 113313951
2-[Benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole
CID 3767463
1-(Benzotriazol-1-yl)-1-methylsulfanyl-2-(1,3-thiazol-2-yl)propan-2-ol
CID 3656368
1,3-benzothiazole;2H-benzotriazole
CID 17995856
2-(2H-benzotriazol-4-yl)-1,3-thiazole
CID 54149374

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;2-butyl-1,3-thiazole?
The IUPAC name of 2H-benzotriazole;2-butyl-1,3-thiazole (CID 174908813) is 2H-benzotriazole;2-butyl-1,3-thiazole.
What is the SMILES notation for 2H-benzotriazole;2-butyl-1,3-thiazole?
The canonical SMILES for 2H-benzotriazole;2-butyl-1,3-thiazole is CCCCc1nccs1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;2-butyl-1,3-thiazole?
The InChIKey is ILLDHDAEFLETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS.C6H5N3/c1-2-3-4-7-8-5-6-9-7;1-2-4-6-5(3-1)7-9-8-6/h5-6H,2-4H2,1H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;2-butyl-1,3-thiazole?
2H-benzotriazole;2-butyl-1,3-thiazole has a molecular weight of 260.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;2-butyl-1,3-thiazole is sourced from PubChem (CID 174908813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).