1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C11H8N4S — CID 17190757

IUPAC1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESC#CCSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C11H8N4S/c1-2-7-16-11-14-13-10-12-8-5-3-4-6-9(8)15(10)11/h1,3-6H,7H2,(H,12,13)
InChIKeyHWWXSLVPXUYJFX-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.94
Rot. Bonds2

About 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 17190757) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID17190757
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESC#CCSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C11H8N4S/c1-2-7-16-11-14-13-10-12-8-5-3-4-6-9(8)15(10)11/h1,3-6H,7H2,(H,12,13)
InChIKeyHWWXSLVPXUYJFX-UHFFFAOYSA-N
XLogP1.94
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 22107896
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 7160511
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile
CID 166336807
2-methyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 18085475
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2648657
1-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butan-1-one
CID 16506211
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 25329317
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2469967
N-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 16580210
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 17190757) is 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole is C#CCSc1n[nH]c2nc3ccccc3n12.
What is the InChIKey of 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is HWWXSLVPXUYJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c1-2-7-16-11-14-13-10-12-8-5-3-4-6-9(8)15(10)11/h1,3-6H,7H2,(H,12,13).
What are the key properties of 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 228.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 17190757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).