2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

C25H29N5S — CID 5028945

IUPAC2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C2CCCC2)cc1
InChIInChI=1S/C25H29N5S/c1-25(2,3)19-13-11-18(12-14-19)23-27-28-24(30(23)21-8-4-5-9-21)31-17-20-16-29-15-7-6-10-22(29)26-20/h6-7,10-16,21H,4-5,8-9,17H2,1-3H3
InChIKeyDCJYJHTUZSADLM-UHFFFAOYSA-N
MW431.61 g/mol
LogP6.30
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 5028945) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
PubChem CID5028945
Molecular FormulaC25H29N5S
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C2CCCC2)cc1
InChIInChI=1S/C25H29N5S/c1-25(2,3)19-13-11-18(12-14-19)23-27-28-24(30(23)21-8-4-5-9-21)31-17-20-16-29-15-7-6-10-22(29)26-20/h6-7,10-16,21H,4-5,8-9,17H2,1-3H3
InChIKeyDCJYJHTUZSADLM-UHFFFAOYSA-N
XLogP6.30
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7171593
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4241114
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
3-tert-butyl-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 78762686
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3313038
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19730258
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 17301322
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4650329
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2403375
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 3452483
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (CID 5028945) is 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is CC(C)(C)c1ccc(-c2nnc(SCc3cn4ccccc4n3)n2C2CCCC2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The InChIKey is DCJYJHTUZSADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S/c1-25(2,3)19-13-11-18(12-14-19)23-27-28-24(30(23)21-8-4-5-9-21)31-17-20-16-29-15-7-6-10-22(29)26-20/h6-7,10-16,21H,4-5,8-9,17H2,1-3H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 431.61 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 5028945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).