N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine

C8H11N7S — CID 91761860

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
SMILESCc1nc(SCCNc2ncncn2)n[nH]1
InChIInChI=1S/C8H11N7S/c1-6-13-8(15-14-6)16-3-2-10-7-11-4-9-5-12-7/h4-5H,2-3H2,1H3,(H,13,14,15)(H,9,10,11,12)
InChIKeyODFBPYQFYCPWTH-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.50
Rot. Bonds5

About N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine (PubChem CID 91761860) has the molecular formula C8H11N7S and a molecular weight of 237.29 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
PubChem CID91761860
Molecular FormulaC8H11N7S
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
SMILESCc1nc(SCCNc2ncncn2)n[nH]1
InChIInChI=1S/C8H11N7S/c1-6-13-8(15-14-6)16-3-2-10-7-11-4-9-5-12-7/h4-5H,2-3H2,1H3,(H,13,14,15)(H,9,10,11,12)
InChIKeyODFBPYQFYCPWTH-UHFFFAOYSA-N
XLogP0.50
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine (CID 91761860) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine is Cc1nc(SCCNc2ncncn2)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine?
The InChIKey is ODFBPYQFYCPWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7S/c1-6-13-8(15-14-6)16-3-2-10-7-11-4-9-5-12-7/h4-5H,2-3H2,1H3,(H,13,14,15)(H,9,10,11,12).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine has a molecular weight of 237.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 91761860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).