2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol

C12H13N3OS — CID 121000925

IUPAC2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol
SMILESCCCCc1nn2c(nc3ccc(O)cc32)s1
InChIInChI=1S/C12H13N3OS/c1-2-3-4-11-14-15-10-7-8(16)5-6-9(10)13-12(15)17-11/h5-7,16H,2-4H2,1H3
InChIKeyIFUPWMOFHAAQNW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.99
Rot. Bonds3

About 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol

2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol (PubChem CID 121000925) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol.

Molecular Properties

Compound Name2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol
PubChem CID121000925
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol
SMILESCCCCc1nn2c(nc3ccc(O)cc32)s1
InChIInChI=1S/C12H13N3OS/c1-2-3-4-11-14-15-10-7-8(16)5-6-9(10)13-12(15)17-11/h5-7,16H,2-4H2,1H3
InChIKeyIFUPWMOFHAAQNW-UHFFFAOYSA-N
XLogP2.99
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-butyl-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961469
N-[4-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide
CID 20874313
2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939031
2-ethyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 12509206
N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-chlorobenzamide
CID 46258407
2-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 9122841
5-amino-2-butyl-6-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2903195
N-[3-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxypropanamide
CID 20874311
N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide
CID 20939422
2-[(2-butylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39148045
2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803584
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
CID 20946640

Frequently Asked Questions

What is the IUPAC name of 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol?
The IUPAC name of 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol (CID 121000925) is 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol.
What is the SMILES notation for 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol?
The canonical SMILES for 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol is CCCCc1nn2c(nc3ccc(O)cc32)s1.
What is the InChIKey of 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol?
The InChIKey is IFUPWMOFHAAQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-3-4-11-14-15-10-7-8(16)5-6-9(10)13-12(15)17-11/h5-7,16H,2-4H2,1H3.
What are the key properties of 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol?
2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol has a molecular weight of 247.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-[1,3,4]thiadiazolo[3,2-a]benzimidazol-7-ol is sourced from PubChem (CID 121000925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).