6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

C22H24ClN5OS — CID 112785040

IUPAC6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCc1cn2cc(Cl)ccc2n1
InChIInChI=1S/C22H24ClN5OS/c1-16(2)10-11-28-21(14-29-19-6-4-3-5-7-19)25-26-22(28)30-15-18-13-27-12-17(23)8-9-20(27)24-18/h3-9,12-13,16H,10-11,14-15H2,1-2H3
InChIKeyXDCJLVWGVIFZNT-UHFFFAOYSA-N
MW441.99 g/mol
LogP5.50
Rot. Bonds9

About 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 112785040) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
PubChem CID112785040
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCc1cn2cc(Cl)ccc2n1
InChIInChI=1S/C22H24ClN5OS/c1-16(2)10-11-28-21(14-29-19-6-4-3-5-7-19)25-26-22(28)30-15-18-13-27-12-17(23)8-9-20(27)24-18/h3-9,12-13,16H,10-11,14-15H2,1-2H3
InChIKeyXDCJLVWGVIFZNT-UHFFFAOYSA-N
XLogP5.50
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.99
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661646
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
5-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 32910905
2-methyl-7-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482483
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21165389
6-chloro-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 41423773
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7818939
6-chloro-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 4858868
N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811356
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21166741
ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29459093

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (CID 112785040) is 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is CC(C)CCn1c(COc2ccccc2)nnc1SCc1cn2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
The InChIKey is XDCJLVWGVIFZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-16(2)10-11-28-21(14-29-19-6-4-3-5-7-19)25-26-22(28)30-15-18-13-27-12-17(23)8-9-20(27)24-18/h3-9,12-13,16H,10-11,14-15H2,1-2H3.
What are the key properties of 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?
6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 441.99 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 112785040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).