4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C10H15N7S — CID 80884142

IUPAC4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCCSc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C10H15N7S/c1-3-4-5-18-10-15-8(11-2)14-9(16-10)17-7-12-6-13-17/h6-7H,3-5H2,1-2H3,(H,11,14,15,16)
InChIKeyPCWSRZJMWYZPLQ-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.39
Rot. Bonds6

About 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80884142) has the molecular formula C10H15N7S and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80884142
Molecular FormulaC10H15N7S
Molecular Weight265.35 g/mol
Exact Mass265.11
IUPAC Name4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCCSc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C10H15N7S/c1-3-4-5-18-10-15-8(11-2)14-9(16-10)17-7-12-6-13-17/h6-7H,3-5H2,1-2H3,(H,11,14,15,16)
InChIKeyPCWSRZJMWYZPLQ-UHFFFAOYSA-N
XLogP1.39
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80884142) is 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCCCSc1nc(NC)nc(-n2cncn2)n1.
What is the InChIKey of 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is PCWSRZJMWYZPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7S/c1-3-4-5-18-10-15-8(11-2)14-9(16-10)17-7-12-6-13-17/h6-7H,3-5H2,1-2H3,(H,11,14,15,16).
What are the key properties of 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 265.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80884142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).