2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H30N4O2S — CID 30665324

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1C
InChIInChI=1S/C24H30N4O2S/c1-17-14-21(18(2)27(17)12-7-13-30-3)22(29)16-31-24-26-25-23(20-10-11-20)28(24)15-19-8-5-4-6-9-19/h4-6,8-9,14,20H,7,10-13,15-16H2,1-3H3
InChIKeyOHUWIBGGPMJEIF-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.63
Rot. Bonds11

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 30665324) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID30665324
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1C
InChIInChI=1S/C24H30N4O2S/c1-17-14-21(18(2)27(17)12-7-13-30-3)22(29)16-31-24-26-25-23(20-10-11-20)28(24)15-19-8-5-4-6-9-19/h4-6,8-9,14,20H,7,10-13,15-16H2,1-3H3
InChIKeyOHUWIBGGPMJEIF-UHFFFAOYSA-N
XLogP4.63
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8724171
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 4822078
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 38668899
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7808891
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
4-butyl-1-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516972
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 43028503
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724149
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724150

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 30665324) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1C.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is OHUWIBGGPMJEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-14-21(18(2)27(17)12-7-13-30-3)22(29)16-31-24-26-25-23(20-10-11-20)28(24)15-19-8-5-4-6-9-19/h4-6,8-9,14,20H,7,10-13,15-16H2,1-3H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 438.60 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 30665324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).