1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C21H32N4S — CID 112830184

IUPAC1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SC2CCCc3ccccc32)nnc1C(CC)N(C)C
InChIInChI=1S/C21H32N4S/c1-5-7-15-25-20(18(6-2)24(3)4)22-23-21(25)26-19-14-10-12-16-11-8-9-13-17(16)19/h8-9,11,13,18-19H,5-7,10,12,14-15H2,1-4H3
InChIKeyJESHIFAJATZTPE-UHFFFAOYSA-N
MW372.58 g/mol
LogP5.26
Rot. Bonds8

About 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 112830184) has the molecular formula C21H32N4S and a molecular weight of 372.58 g/mol. Its IUPAC name is 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID112830184
Molecular FormulaC21H32N4S
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SC2CCCc3ccccc32)nnc1C(CC)N(C)C
InChIInChI=1S/C21H32N4S/c1-5-7-15-25-20(18(6-2)24(3)4)22-23-21(25)26-19-14-10-12-16-11-8-9-13-17(16)19/h8-9,11,13,18-19H,5-7,10,12,14-15H2,1-4H3
InChIKeyJESHIFAJATZTPE-UHFFFAOYSA-N
XLogP5.26
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112842170
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-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112776642
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 112776560
(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2665346
1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776556
N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112776573
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 46672558
3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 71894610
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 40843112
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7252586

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 112830184) is 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCCCn1c(SC2CCCc3ccccc32)nnc1C(CC)N(C)C.
What is the InChIKey of 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JESHIFAJATZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4S/c1-5-7-15-25-20(18(6-2)24(3)4)22-23-21(25)26-19-14-10-12-16-11-8-9-13-17(16)19/h8-9,11,13,18-19H,5-7,10,12,14-15H2,1-4H3.
What are the key properties of 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 372.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 112830184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).