N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine

C12H22N4S — CID 114688770

IUPACN-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)C1CCCS1
InChIInChI=1S/C12H22N4S/c1-3-7-16-10(9-14-15-16)12(13-4-2)11-6-5-8-17-11/h9,11-13H,3-8H2,1-2H3
InChIKeySXBOROOSYNMXLC-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.23
Rot. Bonds6

About N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine

N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine (PubChem CID 114688770) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
PubChem CID114688770
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)C1CCCS1
InChIInChI=1S/C12H22N4S/c1-3-7-16-10(9-14-15-16)12(13-4-2)11-6-5-8-17-11/h9,11-13H,3-8H2,1-2H3
InChIKeySXBOROOSYNMXLC-UHFFFAOYSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114688768
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114658889
[1,4-dithian-2-yl-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105249262
N-[2,3-dihydro-1H-inden-2-yl-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114688139
N-methyl-1-(3-methyltriazol-4-yl)-1-(thiolan-2-yl)methanamine
CID 114688765
N-[cyclohexyl-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687200
3-cyclopentyl-N-ethyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105038705
N-[(1,4-dimethylpiperazin-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114688546
[cyclooctyl-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105255083
2-cyclopropyl-N-ethyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105038639
N-[(4-methylmorpholin-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114688442
N-[(4-methylcyclohexyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687454

Frequently Asked Questions

What is the IUPAC name of N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine (CID 114688770) is N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine is CCCn1nncc1C(NCC)C1CCCS1.
What is the InChIKey of N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine?
The InChIKey is SXBOROOSYNMXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-7-16-10(9-14-15-16)12(13-4-2)11-6-5-8-17-11/h9,11-13H,3-8H2,1-2H3.
What are the key properties of N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine?
N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine has a molecular weight of 254.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 114688770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).