2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

C21H23ClN6OS — CID 4282729

IUPAC2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H23ClN6OS/c1-14-11-15(2)28-12-16(24-20(28)23-14)13-30-21-26-25-19(27(21)9-6-10-29-3)17-7-4-5-8-18(17)22/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3
InChIKeyAYMDJTXWTARVTF-UHFFFAOYSA-N
MW442.98 g/mol
LogP4.59
Rot. Bonds8

About 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (PubChem CID 4282729) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
PubChem CID4282729
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC Name2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
SMILESCOCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H23ClN6OS/c1-14-11-15(2)28-12-16(24-20(28)23-14)13-30-21-26-25-19(27(21)9-6-10-29-3)17-7-4-5-8-18(17)22/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3
InChIKeyAYMDJTXWTARVTF-UHFFFAOYSA-N
XLogP4.59
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2401022
5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558354
3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 60564981
3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 78892705
N-tert-butyl-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500867
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500854
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 24576919
3-(2-chlorophenyl)-5-[1-(2,4-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 60558323
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 16500858
N-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500896

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine (CID 4282729) is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is COCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nnc1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
The InChIKey is AYMDJTXWTARVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-14-11-15(2)28-12-16(24-20(28)23-14)13-30-21-26-25-19(27(21)9-6-10-29-3)17-7-4-5-8-18(17)22/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine?
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine has a molecular weight of 442.98 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 4282729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).