N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine

C12H18N4S — CID 66193540

IUPACN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C12H18N4S/c1-2-5-13-8-12-9-16(15-14-12)6-3-11-4-7-17-10-11/h4,7,9-10,13H,2-3,5-6,8H2,1H3
InChIKeyPKJWZQBTTUNGMC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.08
Rot. Bonds7

About N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66193540) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66193540
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C12H18N4S/c1-2-5-13-8-12-9-16(15-14-12)6-3-11-4-7-17-10-11/h4,7,9-10,13H,2-3,5-6,8H2,1H3
InChIKeyPKJWZQBTTUNGMC-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.08
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-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine (CID 66193540) is N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCc2ccsc2)nn1.
What is the InChIKey of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is PKJWZQBTTUNGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-2-5-13-8-12-9-16(15-14-12)6-3-11-4-7-17-10-11/h4,7,9-10,13H,2-3,5-6,8H2,1H3.
What are the key properties of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66193540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).