N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine

C10H20N4S — CID 106808211

IUPACN-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
SMILESCCNC(CC)CCCSc1ncn[nH]1
InChIInChI=1S/C10H20N4S/c1-3-9(11-4-2)6-5-7-15-10-12-8-13-14-10/h8-9,11H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyJYMRYYJBWKNETP-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.07
Rot. Bonds8

About N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine

N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine (PubChem CID 106808211) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine.

Molecular Properties

Compound NameN-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
PubChem CID106808211
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC NameN-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
SMILESCCNC(CC)CCCSc1ncn[nH]1
InChIInChI=1S/C10H20N4S/c1-3-9(11-4-2)6-5-7-15-10-12-8-13-14-10/h8-9,11H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyJYMRYYJBWKNETP-UHFFFAOYSA-N
XLogP2.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
The IUPAC name of N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine (CID 106808211) is N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine.
What is the SMILES notation for N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
The canonical SMILES for N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine is CCNC(CC)CCCSc1ncn[nH]1.
What is the InChIKey of N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
The InChIKey is JYMRYYJBWKNETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-3-9(11-4-2)6-5-7-15-10-12-8-13-14-10/h8-9,11H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine has a molecular weight of 228.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine is sourced from PubChem (CID 106808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).