3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C9H18N4S — CID 43702899

IUPAC3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCSCCCNC(C)c1nncn1C
InChIInChI=1S/C9H18N4S/c1-8(10-5-4-6-14-3)9-12-11-7-13(9)2/h7-8,10H,4-6H2,1-3H3
InChIKeyAKRRDDMJGZJJHN-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.22
Rot. Bonds6

About 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 43702899) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID43702899
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCSCCCNC(C)c1nncn1C
InChIInChI=1S/C9H18N4S/c1-8(10-5-4-6-14-3)9-12-11-7-13(9)2/h7-8,10H,4-6H2,1-3H3
InChIKeyAKRRDDMJGZJJHN-UHFFFAOYSA-N
XLogP1.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 43702899) is 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CSCCCNC(C)c1nncn1C.
What is the InChIKey of 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is AKRRDDMJGZJJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-8(10-5-4-6-14-3)9-12-11-7-13(9)2/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 214.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 43702899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).