6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine

C18H24N8S — CID 45133323

IUPAC6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(C)CC)nc(-n2cnc(SCc3ccccc3)n2)n1
InChIInChI=1S/C18H24N8S/c1-4-13(3)21-16-22-15(19-5-2)23-17(24-16)26-12-20-18(25-26)27-11-14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,19,21,22,23,24)
InChIKeyKZJGKYGWDOOXSU-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.39
Rot. Bonds9

About 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine

6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine (PubChem CID 45133323) has the molecular formula C18H24N8S and a molecular weight of 384.51 g/mol. Its IUPAC name is 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine
PubChem CID45133323
Molecular FormulaC18H24N8S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(C)CC)nc(-n2cnc(SCc3ccccc3)n2)n1
InChIInChI=1S/C18H24N8S/c1-4-13(3)21-16-22-15(19-5-2)23-17(24-16)26-12-20-18(25-26)27-11-14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,19,21,22,23,24)
InChIKeyKZJGKYGWDOOXSU-UHFFFAOYSA-N
XLogP3.39
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 39841738
4-N-ethyl-6-(3-methylsulfanyl-1,2,4-triazol-1-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 32802034
2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802515
4-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-methyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 32802287
2-N,4-N-diethyl-6-[3-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802897
methyl 2-[[1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802326
2-N-butan-2-yl-4-N,4-N-dimethyl-6-[3-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 45133338
4-benzylsulfanyl-N-ethyl-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 80871999
2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802996
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 32802312
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802418

Frequently Asked Questions

What is the IUPAC name of 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine (CID 45133323) is 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(NC(C)CC)nc(-n2cnc(SCc3ccccc3)n2)n1.
What is the InChIKey of 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is KZJGKYGWDOOXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8S/c1-4-13(3)21-16-22-15(19-5-2)23-17(24-16)26-12-20-18(25-26)27-11-14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,19,21,22,23,24).
What are the key properties of 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine?
6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 384.51 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 45133323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).