3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

C12H16N4OS — CID 2536973

IUPAC3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cccc(C)c1OCCSc1n[nH]c(N)n1
InChIInChI=1S/C12H16N4OS/c1-8-4-3-5-9(2)10(8)17-6-7-18-12-14-11(13)15-16-12/h3-5H,6-7H2,1-2H3,(H3,13,14,15,16)
InChIKeySNYXZJXMHSIEPF-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.17
Rot. Bonds5

About 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 2536973) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID2536973
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cccc(C)c1OCCSc1n[nH]c(N)n1
InChIInChI=1S/C12H16N4OS/c1-8-4-3-5-9(2)10(8)17-6-7-18-12-14-11(13)15-16-12/h3-5H,6-7H2,1-2H3,(H3,13,14,15,16)
InChIKeySNYXZJXMHSIEPF-UHFFFAOYSA-N
XLogP2.17
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 720487
5-[2-(4-methoxyphenoxy)ethylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648923
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 2546016
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 1932147
5-{[3-(4-methylphenoxy)propyl]thio}-4H-1,2,4-triazol-3-amine acetate
CID 2985748
3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1579375
5-((4-(p-tolyloxy)butyl)thio)-4H-1,2,4-triazol-3-amine
CID 1579376
3-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1648917
5-[2-(3,5-dimethylphenoxy)ethylthio]-4H-1,2,4-triazole-3-ylamine
CID 1648918

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 2536973) is 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1cccc(C)c1OCCSc1n[nH]c(N)n1.
What is the InChIKey of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is SNYXZJXMHSIEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8-4-3-5-9(2)10(8)17-6-7-18-12-14-11(13)15-16-12/h3-5H,6-7H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 264.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2536973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).