N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine

C14H16N4S — CID 62563724

IUPACN-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESc1ccc2c(c1)nnn2CCNCCc1ccsc1
InChIInChI=1S/C14H16N4S/c1-2-4-14-13(3-1)16-17-18(14)9-8-15-7-5-12-6-10-19-11-12/h1-4,6,10-11,15H,5,7-9H2
InChIKeyVULFLSSZRYYILG-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.33
Rot. Bonds6

About N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine

N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 62563724) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
PubChem CID62563724
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC NameN-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESc1ccc2c(c1)nnn2CCNCCc1ccsc1
InChIInChI=1S/C14H16N4S/c1-2-4-14-13(3-1)16-17-18(14)9-8-15-7-5-12-6-10-19-11-12/h1-4,6,10-11,15H,5,7-9H2
InChIKeyVULFLSSZRYYILG-UHFFFAOYSA-N
XLogP2.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.33
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-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine (CID 62563724) is N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine is c1ccc2c(c1)nnn2CCNCCc1ccsc1.
What is the InChIKey of N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is VULFLSSZRYYILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-4-14-13(3-1)16-17-18(14)9-8-15-7-5-12-6-10-19-11-12/h1-4,6,10-11,15H,5,7-9H2.
What are the key properties of N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine has a molecular weight of 272.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 62563724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).