2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H12N4OS — CID 126851315

IUPAC2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC2CC1CS2
InChIInChI=1S/C12H12N4OS/c17-12(16-5-9-4-8(16)6-18-9)7-1-2-10-11(3-7)14-15-13-10/h1-3,8-9H,4-6H2,(H,13,14,15)
InChIKeyLKRZVBYYIPQJML-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.29
Rot. Bonds1

About 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 126851315) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID126851315
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC2CC1CS2
InChIInChI=1S/C12H12N4OS/c17-12(16-5-9-4-8(16)6-18-9)7-1-2-10-11(3-7)14-15-13-10/h1-3,8-9H,4-6H2,(H,13,14,15)
InChIKeyLKRZVBYYIPQJML-UHFFFAOYSA-N
XLogP1.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160424
(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160489
pyridin-3-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122270184
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272689
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272632
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 70752901
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66263146

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 126851315) is 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1ccc2n[nH]nc2c1)N1CC2CC1CS2.
What is the InChIKey of 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is LKRZVBYYIPQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c17-12(16-5-9-4-8(16)6-18-9)7-1-2-10-11(3-7)14-15-13-10/h1-3,8-9H,4-6H2,(H,13,14,15).
What are the key properties of 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 260.32 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 126851315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).