1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C15H26N6OS — CID 47003805

IUPAC1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2nnc(C)o2)nnc1C(CC)N(C)C
InChIInChI=1S/C15H26N6OS/c1-6-8-9-21-14(12(7-2)20(4)5)18-19-15(21)23-10-13-17-16-11(3)22-13/h12H,6-10H2,1-5H3
InChIKeyXNCCUXKMKXABRZ-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.07
Rot. Bonds9

About 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 47003805) has the molecular formula C15H26N6OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID47003805
Molecular FormulaC15H26N6OS
Molecular Weight338.48 g/mol
Exact Mass338.19
IUPAC Name1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2nnc(C)o2)nnc1C(CC)N(C)C
InChIInChI=1S/C15H26N6OS/c1-6-8-9-21-14(12(7-2)20(4)5)18-19-15(21)23-10-13-17-16-11(3)22-13/h12H,6-10H2,1-5H3
InChIKeyXNCCUXKMKXABRZ-UHFFFAOYSA-N
XLogP3.07
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

(1R)-1-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-butyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 25378230
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 40972049
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
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
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-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7252767
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
(1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 98290901
(1R)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 98290902

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 47003805) is 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCCCn1c(SCc2nnc(C)o2)nnc1C(CC)N(C)C.
What is the InChIKey of 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is XNCCUXKMKXABRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6OS/c1-6-8-9-21-14(12(7-2)20(4)5)18-19-15(21)23-10-13-17-16-11(3)22-13/h12H,6-10H2,1-5H3.
What are the key properties of 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 338.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 47003805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).