N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine

C11H16N4S — CID 63775489

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine
SMILESCn1cnnc1CCNCCc1cccs1
InChIInChI=1S/C11H16N4S/c1-15-9-13-14-11(15)5-7-12-6-4-10-3-2-8-16-10/h2-3,8-9,12H,4-7H2,1H3
InChIKeyZWMQBTJTTFLNLK-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.25
Rot. Bonds6

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

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine (PubChem CID 63775489) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine
PubChem CID63775489
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine
SMILESCn1cnnc1CCNCCc1cccs1
InChIInChI=1S/C11H16N4S/c1-15-9-13-14-11(15)5-7-12-6-4-10-3-2-8-16-10/h2-3,8-9,12H,4-7H2,1H3
InChIKeyZWMQBTJTTFLNLK-UHFFFAOYSA-N
XLogP1.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.25
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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Related Compounds

2-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 55201331
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylacetamide
CID 115287271
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butan-2-ol
CID 79355147
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 115576261
N-methyl-N'-(2-thiophen-2-ylethyl)methanediamine
CID 115227113
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 55144234
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 65092737
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
CID 64561158
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylethanamine
CID 60695335

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine (CID 63775489) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine is Cn1cnnc1CCNCCc1cccs1.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine?
The InChIKey is ZWMQBTJTTFLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-15-9-13-14-11(15)5-7-12-6-4-10-3-2-8-16-10/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine has a molecular weight of 236.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 63775489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).