6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C15H24N8S — CID 16604662

IUPAC6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2n[nH]c(CCC3CCCC3)n2)n1
InChIInChI=1S/C15H24N8S/c1-23(2)14-18-12(17-13(16)20-14)9-24-15-19-11(21-22-15)8-7-10-5-3-4-6-10/h10H,3-9H2,1-2H3,(H,19,21,22)(H2,16,17,18,20)
InChIKeyDFMJLHVBOPTEPA-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.05
Rot. Bonds7

About 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 16604662) has the molecular formula C15H24N8S and a molecular weight of 348.48 g/mol. Its IUPAC name is 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID16604662
Molecular FormulaC15H24N8S
Molecular Weight348.48 g/mol
Exact Mass348.18
IUPAC Name6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2n[nH]c(CCC3CCCC3)n2)n1
InChIInChI=1S/C15H24N8S/c1-23(2)14-18-12(17-13(16)20-14)9-24-15-19-11(21-22-15)8-7-10-5-3-4-6-10/h10H,3-9H2,1-2H3,(H,19,21,22)(H2,16,17,18,20)
InChIKeyDFMJLHVBOPTEPA-UHFFFAOYSA-N
XLogP2.05
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 16604662) is 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2n[nH]c(CCC3CCCC3)n2)n1.
What is the InChIKey of 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DFMJLHVBOPTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N8S/c1-23(2)14-18-12(17-13(16)20-14)9-24-15-19-11(21-22-15)8-7-10-5-3-4-6-10/h10H,3-9H2,1-2H3,(H,19,21,22)(H2,16,17,18,20).
What are the key properties of 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 348.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 16604662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).