4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine

C20H26N8S — CID 32802312

IUPAC4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(N2CCCCCC2)nc(-n2cnc(SCc3ccccc3)n2)n1
InChIInChI=1S/C20H26N8S/c1-26(2)17-22-18(27-12-8-3-4-9-13-27)24-19(23-17)28-15-21-20(25-28)29-14-16-10-6-5-7-11-16/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3
InChIKeyUHTITPZYIHLXKN-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.19
Rot. Bonds6

About 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine

4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine (PubChem CID 32802312) has the molecular formula C20H26N8S and a molecular weight of 410.55 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
PubChem CID32802312
Molecular FormulaC20H26N8S
Molecular Weight410.55 g/mol
Exact Mass410.20
IUPAC Name4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(N2CCCCCC2)nc(-n2cnc(SCc3ccccc3)n2)n1
InChIInChI=1S/C20H26N8S/c1-26(2)17-22-18(27-12-8-3-4-9-13-27)24-19(23-17)28-15-21-20(25-28)29-14-16-10-6-5-7-11-16/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3
InChIKeyUHTITPZYIHLXKN-UHFFFAOYSA-N
XLogP3.19
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine (CID 32802312) is 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine is CN(C)c1nc(N2CCCCCC2)nc(-n2cnc(SCc3ccccc3)n2)n1.
What is the InChIKey of 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine?
The InChIKey is UHTITPZYIHLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8S/c1-26(2)17-22-18(27-12-8-3-4-9-13-27)24-19(23-17)28-15-21-20(25-28)29-14-16-10-6-5-7-11-16/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine?
4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine has a molecular weight of 410.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 32802312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).