N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

C11H20N4S2 — CID 56701451

IUPACN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCCn1ncnc1C(C)NC1CSCCSC1
InChIInChI=1S/C11H20N4S2/c1-3-15-11(12-8-13-15)9(2)14-10-6-16-4-5-17-7-10/h8-10,14H,3-7H2,1-2H3
InChIKeyLTPDMQSWPUIPSR-UHFFFAOYSA-N
MW272.44 g/mol
LogP1.80
Rot. Bonds4

About N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine

N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine (PubChem CID 56701451) has the molecular formula C11H20N4S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
PubChem CID56701451
Molecular FormulaC11H20N4S2
Molecular Weight272.44 g/mol
Exact Mass272.11
IUPAC NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCCn1ncnc1C(C)NC1CSCCSC1
InChIInChI=1S/C11H20N4S2/c1-3-15-11(12-8-13-15)9(2)14-10-6-16-4-5-17-7-10/h8-10,14H,3-7H2,1-2H3
InChIKeyLTPDMQSWPUIPSR-UHFFFAOYSA-N
XLogP1.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]tetrahydrothiophen-3-amine
CID 50962208
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(ethylthio)propan-2-amine
CID 56709396
1,4-dithiepan-6-yl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
CID 56722329
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359697
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 113544206
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 113545353
N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187729
N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187797
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615516
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 116617989
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 116627177
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50950981

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine (CID 56701451) is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine is CCn1ncnc1C(C)NC1CSCCSC1.
What is the InChIKey of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
The InChIKey is LTPDMQSWPUIPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S2/c1-3-15-11(12-8-13-15)9(2)14-10-6-16-4-5-17-7-10/h8-10,14H,3-7H2,1-2H3.
What are the key properties of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine?
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine has a molecular weight of 272.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 56701451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).