2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C17H27N5OS — CID 78465986

IUPAC2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc[nH]2)nnc1C(CC)N(C)C
InChIInChI=1S/C17H27N5OS/c1-5-7-11-22-16(14(6-2)21(3)4)19-20-17(22)24-12-15(23)13-9-8-10-18-13/h8-10,14,18H,5-7,11-12H2,1-4H3
InChIKeyPZZNJWTVKCCZBY-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.39
Rot. Bonds10

About 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 78465986) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID78465986
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc[nH]2)nnc1C(CC)N(C)C
InChIInChI=1S/C17H27N5OS/c1-5-7-11-22-16(14(6-2)21(3)4)19-20-17(22)24-12-15(23)13-9-8-10-18-13/h8-10,14,18H,5-7,11-12H2,1-4H3
InChIKeyPZZNJWTVKCCZBY-UHFFFAOYSA-N
XLogP3.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone with MolForge

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Related Compounds

[(1R)-1-[4-butyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252798
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 112776560
N,N-dibenzyl-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4574237
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 46672558
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 112776555
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7252739
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92509420
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7252767
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3959206
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40785713
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 78465986) is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is CCCCn1c(SCC(=O)c2ccc[nH]2)nnc1C(CC)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is PZZNJWTVKCCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-5-7-11-22-16(14(6-2)21(3)4)19-20-17(22)24-12-15(23)13-9-8-10-18-13/h8-10,14,18H,5-7,11-12H2,1-4H3.
What are the key properties of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 349.50 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 78465986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).