1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C14H26N4S2 — CID 103345824

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)C1CSC(C)C(C)S1
InChIInChI=1S/C14H26N4S2/c1-9(2)18-14(16-8-17-18)6-12(15-5)13-7-19-10(3)11(4)20-13/h8-13,15H,6-7H2,1-5H3
InChIKeyVCAOFOCSAYHLEP-UHFFFAOYSA-N
MW314.52 g/mol
LogP2.62
Rot. Bonds5

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 103345824) has the molecular formula C14H26N4S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID103345824
Molecular FormulaC14H26N4S2
Molecular Weight314.52 g/mol
Exact Mass314.16
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)C1CSC(C)C(C)S1
InChIInChI=1S/C14H26N4S2/c1-9(2)18-14(16-8-17-18)6-12(15-5)13-7-19-10(3)11(4)20-13/h8-13,15H,6-7H2,1-5H3
InChIKeyVCAOFOCSAYHLEP-UHFFFAOYSA-N
XLogP2.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 103346014
N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105160517
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115387404
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylpropan-1-amine
CID 103345778
[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)ethyl]hydrazine
CID 105317428
2-cyclopropyl-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 103345724
1,1,1-trifluoro-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999794
1-cyclobutyl-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 103168954
N-[2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]cyclobutanamine
CID 114899121
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 115813961
[1-(4,4-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105317373
1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999502

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 103345824) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C(C)C)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is VCAOFOCSAYHLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S2/c1-9(2)18-14(16-8-17-18)6-12(15-5)13-7-19-10(3)11(4)20-13/h8-13,15H,6-7H2,1-5H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 314.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 103345824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).