1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C21H21N5S — CID 2998826

IUPAC1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C21H21N5S/c1-2-3-12-19-22-15-8-4-5-9-16(15)25(19)13-20-23-24-21-14-27-18-11-7-6-10-17(18)26(20)21/h4-11H,2-3,12-14H2,1H3
InChIKeyHBLQWXLFRRAJPQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.61
Rot. Bonds5

About 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 2998826) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID2998826
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESCCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C21H21N5S/c1-2-3-12-19-22-15-8-4-5-9-16(15)25(19)13-20-23-24-21-14-27-18-11-7-6-10-17(18)26(20)21/h4-11H,2-3,12-14H2,1H3
InChIKeyHBLQWXLFRRAJPQ-UHFFFAOYSA-N
XLogP4.61
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine with MolForge

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Related Compounds

2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
1-ethyl-2-pentylbenzimidazole
CID 3463966
2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39148045
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
1-[(4-bromo-2-fluorophenyl)methyl]-2-butylbenzimidazole
CID 19806376
1-benzyl-2-propylbenzimidazole
CID 764560

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 2998826) is 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is CCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2.
What is the InChIKey of 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is HBLQWXLFRRAJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-2-3-12-19-22-15-8-4-5-9-16(15)25(19)13-20-23-24-21-14-27-18-11-7-6-10-17(18)26(20)21/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 375.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butylbenzimidazol-1-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 2998826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).