4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C8H10ClN7S — CID 63959659

IUPAC4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSCCNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C8H10ClN7S/c1-17-3-2-11-7-13-6(9)14-8(15-7)16-5-10-4-12-16/h4-5H,2-3H2,1H3,(H,11,13,14,15)
InChIKeyWPDHEBLOARYNJA-UHFFFAOYSA-N
MW271.74 g/mol
LogP0.88
Rot. Bonds5

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

4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 63959659) has the molecular formula C8H10ClN7S and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID63959659
Molecular FormulaC8H10ClN7S
Molecular Weight271.74 g/mol
Exact Mass271.04
IUPAC Name4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCSCCNc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C8H10ClN7S/c1-17-3-2-11-7-13-6(9)14-8(15-7)16-5-10-4-12-16/h4-5H,2-3H2,1H3,(H,11,13,14,15)
InChIKeyWPDHEBLOARYNJA-UHFFFAOYSA-N
XLogP0.88
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80839383
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113466848
4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195902
N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106194914
4-chloro-N-(2-piperidin-1-ylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864636
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 103010009
4-chloro-N-(2-chloroprop-2-enyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195533
4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63834250
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
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 62864023
4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 63959659) is 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CSCCNc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is WPDHEBLOARYNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN7S/c1-17-3-2-11-7-13-6(9)14-8(15-7)16-5-10-4-12-16/h4-5H,2-3H2,1H3,(H,11,13,14,15).
What are the key properties of 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 271.74 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 63959659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).