2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C11H18N8S — CID 80839383

IUPAC2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NCCSC)nc(-n2cncn2)n1
InChIInChI=1S/C11H18N8S/c1-3-4-13-9-16-10(14-5-6-20-2)18-11(17-9)19-8-12-7-15-19/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)
InChIKeyKWKZBCGZUMCSGC-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.05
Rot. Bonds8

About 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80839383) has the molecular formula C11H18N8S and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80839383
Molecular FormulaC11H18N8S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NCCSC)nc(-n2cncn2)n1
InChIInChI=1S/C11H18N8S/c1-3-4-13-9-16-10(14-5-6-20-2)18-11(17-9)19-8-12-7-15-19/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)
InChIKeyKWKZBCGZUMCSGC-UHFFFAOYSA-N
XLogP1.05
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63959659
2-N-(3-methylbutyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80771756
2-N-(2-methoxyethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765193
2-N-pentan-3-yl-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80750141
3-[[4-(propylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80775795
N-propyl-4-pyrrolidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80766913
4-(2-methylbutylsulfanyl)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107765721
4-butan-2-ylsulfanyl-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80887639
4-N-methyl-2-N-pentyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80785739
4-N-methyl-4-N-propan-2-yl-2-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80764201

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80839383) is 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCCNc1nc(NCCSC)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KWKZBCGZUMCSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N8S/c1-3-4-13-9-16-10(14-5-6-20-2)18-11(17-9)19-8-12-7-15-19/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18).
What are the key properties of 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 294.39 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80839383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).