N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C7H14N4S — CID 61386353

IUPACN-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCCNCCSc1nncn1C
InChIInChI=1S/C7H14N4S/c1-3-8-4-5-12-7-10-9-6-11(7)2/h6,8H,3-5H2,1-2H3
InChIKeySDYIRZAKUPWZIU-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.52
Rot. Bonds5

About N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 61386353) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID61386353
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC NameN-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCCNCCSc1nncn1C
InChIInChI=1S/C7H14N4S/c1-3-8-4-5-12-7-10-9-6-11(7)2/h6,8H,3-5H2,1-2H3
InChIKeySDYIRZAKUPWZIU-UHFFFAOYSA-N
XLogP0.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.52
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 N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 61386353) is N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is CCNCCSc1nncn1C.
What is the InChIKey of N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is SDYIRZAKUPWZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-3-8-4-5-12-7-10-9-6-11(7)2/h6,8H,3-5H2,1-2H3.
What are the key properties of N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 186.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 61386353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).