3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine

C15H17N5S — CID 139599545

IUPAC3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
SMILESc1ccc2[nH]c(CCc3nnc4n3CCSCC4)nc2c1
InChIInChI=1S/C15H17N5S/c1-2-4-12-11(3-1)16-13(17-12)5-6-14-18-19-15-7-9-21-10-8-20(14)15/h1-4H,5-10H2,(H,16,17)
InChIKeyVDJJUWYLNNUUKZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.23
Rot. Bonds3

About 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine

3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine (PubChem CID 139599545) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
PubChem CID139599545
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
SMILESc1ccc2[nH]c(CCc3nnc4n3CCSCC4)nc2c1
InChIInChI=1S/C15H17N5S/c1-2-4-12-11(3-1)16-13(17-12)5-6-14-18-19-15-7-9-21-10-8-20(14)15/h1-4H,5-10H2,(H,16,17)
InChIKeyVDJJUWYLNNUUKZ-UHFFFAOYSA-N
XLogP2.23
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
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3-(1H-benzimidazol-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71836688
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
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CID 87640795
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N-(1H-benzimidazol-2-ylmethyl)thian-4-amine
CID 78911306
2-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82474562
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
CID 864195
2-[2-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
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bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
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3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
2-[2-(4-propylpiperidin-1-yl)ethyl]-1H-benzimidazole
CID 22989602

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine (CID 139599545) is 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine is c1ccc2[nH]c(CCc3nnc4n3CCSCC4)nc2c1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
The InChIKey is VDJJUWYLNNUUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-2-4-12-11(3-1)16-13(17-12)5-6-14-18-19-15-7-9-21-10-8-20(14)15/h1-4H,5-10H2,(H,16,17).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine?
3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine has a molecular weight of 299.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine is sourced from PubChem (CID 139599545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).