2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

C22H25N6S+ — CID 8849747

IUPAC2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESc1ccc(Cn2c(C[NH+]3CCCC3)nnc2SCc2cn3ccccc3n2)cc1
InChIInChI=1S/C22H24N6S/c1-2-8-18(9-3-1)14-28-21(16-26-11-6-7-12-26)24-25-22(28)29-17-19-15-27-13-5-4-10-20(27)23-19/h1-5,8-10,13,15H,6-7,11-12,14,16-17H2/p+1
InChIKeyDJMISICTNRJNKC-UHFFFAOYSA-O
MW405.55 g/mol
LogP2.45
Rot. Bonds7

About 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 8849747) has the molecular formula C22H25N6S+ and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
PubChem CID8849747
Molecular FormulaC22H25N6S+
Molecular Weight405.55 g/mol
Exact Mass405.19
IUPAC Name2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESc1ccc(Cn2c(C[NH+]3CCCC3)nnc2SCc2cn3ccccc3n2)cc1
InChIInChI=1S/C22H24N6S/c1-2-8-18(9-3-1)14-28-21(16-26-11-6-7-12-26)24-25-22(28)29-17-19-15-27-13-5-4-10-20(27)23-19/h1-5,8-10,13,15H,6-7,11-12,14,16-17H2/p+1
InChIKeyDJMISICTNRJNKC-UHFFFAOYSA-O
XLogP2.45
TPSA52.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315098
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7249950
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 17301322
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19729814
2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7791996
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7171593
3-[(4-fluorophenyl)methyl]-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 7225921
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21165389
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 41128682
2-[(1-phenylimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 38511832
3-tert-butyl-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 78762686
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19730258

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (CID 8849747) is 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is c1ccc(Cn2c(C[NH+]3CCCC3)nnc2SCc2cn3ccccc3n2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The InChIKey is DJMISICTNRJNKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N6S/c1-2-8-18(9-3-1)14-28-21(16-26-11-6-7-12-26)24-25-22(28)29-17-19-15-27-13-5-4-10-20(27)23-19/h1-5,8-10,13,15H,6-7,11-12,14,16-17H2/p+1.
What are the key properties of 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 405.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 8849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).