N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

C16H20N6O2S — CID 18091322

IUPACN-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20N6O2S/c1-9(12(23)18-14(24)19-16(2,3)4)25-15-21-20-13-17-10-7-5-6-8-11(10)22(13)15/h5-9H,1-4H3,(H,17,20)(H2,18,19,23,24)
InChIKeyXTNXYTFBZWNICS-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.32
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (PubChem CID 18091322) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
PubChem CID18091322
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC NameN-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20N6O2S/c1-9(12(23)18-14(24)19-16(2,3)4)25-15-21-20-13-17-10-7-5-6-8-11(10)22(13)15/h5-9H,1-4H3,(H,17,20)(H2,18,19,23,24)
InChIKeyXTNXYTFBZWNICS-UHFFFAOYSA-N
XLogP2.32
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
N-(tert-butylcarbamoyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280153
(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
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
(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)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617602
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 18091319
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoyl]imidazolidin-2-one
CID 17399038

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (CID 18091322) is N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is CC(Sc1n[nH]c2nc3ccccc3n12)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The InChIKey is XTNXYTFBZWNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-9(12(23)18-14(24)19-16(2,3)4)25-15-21-20-13-17-10-7-5-6-8-11(10)22(13)15/h5-9H,1-4H3,(H,17,20)(H2,18,19,23,24).
What are the key properties of N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide has a molecular weight of 360.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 18091322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).