1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one

C17H21N5OS — CID 18091319

IUPAC1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)C(=O)N1CCCCCC1
InChIInChI=1S/C17H21N5OS/c1-12(15(23)21-10-6-2-3-7-11-21)24-17-20-19-16-18-13-8-4-5-9-14(13)22(16)17/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyLQRACQXHQCQKRP-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.09
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one

1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one (PubChem CID 18091319) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
PubChem CID18091319
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)C(=O)N1CCCCCC1
InChIInChI=1S/C17H21N5OS/c1-12(15(23)21-10-6-2-3-7-11-21)24-17-20-19-16-18-13-8-4-5-9-14(13)22(16)17/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyLQRACQXHQCQKRP-UHFFFAOYSA-N
XLogP3.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 40678913
1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 17399038
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
(2S)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040982
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 18091322
(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617619
(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one
CID 42272540
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
N-cyclohexyl-N-propan-2-yl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 17398955

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one (CID 18091319) is 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one is CC(Sc1n[nH]c2nc3ccccc3n12)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
The InChIKey is LQRACQXHQCQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12(15(23)21-10-6-2-3-7-11-21)24-17-20-19-16-18-13-8-4-5-9-14(13)22(16)17/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one?
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one has a molecular weight of 343.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one is sourced from PubChem (CID 18091319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).