3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine

C13H22N6S2 — CID 20544863

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nc(N)n(C)n2)s1
InChIInChI=1S/C13H22N6S2/c1-18(2)8-10-4-5-11(21-10)9-20-7-6-15-13-16-12(14)19(3)17-13/h4-5H,6-9H2,1-3H3,(H3,14,15,16,17)
InChIKeyHERLZIGLSQWSPU-UHFFFAOYSA-N
MW326.50 g/mol
LogP1.87
Rot. Bonds8

About 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine

3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 20544863) has the molecular formula C13H22N6S2 and a molecular weight of 326.50 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine
PubChem CID20544863
Molecular FormulaC13H22N6S2
Molecular Weight326.50 g/mol
Exact Mass326.13
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)Cc1ccc(CSCCNc2nc(N)n(C)n2)s1
InChIInChI=1S/C13H22N6S2/c1-18(2)8-10-4-5-11(21-10)9-20-7-6-15-13-16-12(14)19(3)17-13/h4-5H,6-9H2,1-3H3,(H3,14,15,16,17)
InChIKeyHERLZIGLSQWSPU-UHFFFAOYSA-N
XLogP1.87
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine (CID 20544863) is 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine is CN(C)Cc1ccc(CSCCNc2nc(N)n(C)n2)s1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is HERLZIGLSQWSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6S2/c1-18(2)8-10-4-5-11(21-10)9-20-7-6-15-13-16-12(14)19(3)17-13/h4-5H,6-9H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 326.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 20544863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).