3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine

C9H16N4S — CID 86793059

IUPAC3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESC=CCCCC(C)Sc1n[nH]c(N)n1
InChIInChI=1S/C9H16N4S/c1-3-4-5-6-7(2)14-9-11-8(10)12-13-9/h3,7H,1,4-6H2,2H3,(H3,10,11,12,13)
InChIKeyBCEPRIDVDZRMRA-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.22
Rot. Bonds6

About 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine

3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 86793059) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID86793059
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESC=CCCCC(C)Sc1n[nH]c(N)n1
InChIInChI=1S/C9H16N4S/c1-3-4-5-6-7(2)14-9-11-8(10)12-13-9/h3,7H,1,4-6H2,2H3,(H3,10,11,12,13)
InChIKeyBCEPRIDVDZRMRA-UHFFFAOYSA-N
XLogP2.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine (CID 86793059) is 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine is C=CCCCC(C)Sc1n[nH]c(N)n1.
What is the InChIKey of 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is BCEPRIDVDZRMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-3-4-5-6-7(2)14-9-11-8(10)12-13-9/h3,7H,1,4-6H2,2H3,(H3,10,11,12,13).
What are the key properties of 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine?
3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 212.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-6-en-2-ylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 86793059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).