N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine

C10H14N4S — CID 62756700

IUPACN-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine
SMILESCn1cc(CNCCc2ccsc2)nn1
InChIInChI=1S/C10H14N4S/c1-14-7-10(12-13-14)6-11-4-2-9-3-5-15-8-9/h3,5,7-8,11H,2,4,6H2,1H3
InChIKeyOJRKHMLTBBRTRI-UHFFFAOYSA-N
MW222.32 g/mol
LogP1.21
Rot. Bonds5

About N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine

N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 62756700) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine
PubChem CID62756700
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine
SMILESCn1cc(CNCCc2ccsc2)nn1
InChIInChI=1S/C10H14N4S/c1-14-7-10(12-13-14)6-11-4-2-9-3-5-15-8-9/h3,5,7-8,11H,2,4,6H2,1H3
InChIKeyOJRKHMLTBBRTRI-UHFFFAOYSA-N
XLogP1.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 51.21
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-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine (CID 62756700) is N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine is Cn1cc(CNCCc2ccsc2)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is OJRKHMLTBBRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-14-7-10(12-13-14)6-11-4-2-9-3-5-15-8-9/h3,5,7-8,11H,2,4,6H2,1H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 222.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 62756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).