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

C11H16N4S — CID 80689611

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESCn1cnc(CCNCCc2ccsc2)n1
InChIInChI=1S/C11H16N4S/c1-15-9-13-11(14-15)3-6-12-5-2-10-4-7-16-8-10/h4,7-9,12H,2-3,5-6H2,1H3
InChIKeyQZNVPMYNXVMIBU-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.25
Rot. Bonds6

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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 80689611) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine
PubChem CID80689611
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESCn1cnc(CCNCCc2ccsc2)n1
InChIInChI=1S/C11H16N4S/c1-15-9-13-11(14-15)3-6-12-5-2-10-4-7-16-8-10/h4,7-9,12H,2-3,5-6H2,1H3
InChIKeyQZNVPMYNXVMIBU-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

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
CID 62567147
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
CID 62564712
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine
CID 104807269
N-[2-(4-propylpiperazin-1-yl)ethyl]-2-thiophen-3-ylethanamine
CID 62574291
N-(2-thiophen-3-ylethyl)decan-1-amine
CID 55194660
4-methyl-1-[2-(2-thiophen-3-ylethylamino)ethyl]pyrimidin-2-one
CID 114217450
N-[2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]-2-thiophen-3-ylethanamine
CID 102746120
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-thiophen-3-ylethanamine
CID 104961122
N-[(1-methylpyrrol-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 62132424

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine (CID 80689611) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine is Cn1cnc(CCNCCc2ccsc2)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is QZNVPMYNXVMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-15-9-13-11(14-15)3-6-12-5-2-10-4-7-16-8-10/h4,7-9,12H,2-3,5-6H2,1H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-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-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 80689611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).