N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine

C14H20N4S — CID 79228500

IUPACN-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncnn1CCSc1ccccc1
InChIInChI=1S/C14H20N4S/c1-2-8-15-11-14-16-12-17-18(14)9-10-19-13-6-4-3-5-7-13/h3-7,12,15H,2,8-11H2,1H3
InChIKeyWMXVTACSSBLBAD-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.57
Rot. Bonds8

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

N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 79228500) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID79228500
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncnn1CCSc1ccccc1
InChIInChI=1S/C14H20N4S/c1-2-8-15-11-14-16-12-17-18(14)9-10-19-13-6-4-3-5-7-13/h3-7,12,15H,2,8-11H2,1H3
InChIKeyWMXVTACSSBLBAD-UHFFFAOYSA-N
XLogP2.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.57
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-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methanol
CID 79228386
N-[[2-(2-propoxyethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 106457410
4-[(2-propyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106841860
6-bromo-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 107844546
2-(2-phenylsulfanylethyl)-5-(propylamino)pyridazin-3-one
CID 103220259
N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
CID 62999735
2-methylsulfanyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 107644779
N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 80695802
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
2-(4-methylpyrazol-1-yl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 107302391
2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 103461398
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 79228500) is N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCNCc1ncnn1CCSc1ccccc1.
What is the InChIKey of N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is WMXVTACSSBLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-2-8-15-11-14-16-12-17-18(14)9-10-19-13-6-4-3-5-7-13/h3-7,12,15H,2,8-11H2,1H3.
What are the key properties of N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 276.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 79228500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).