N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine

C15H22N4S — CID 66191990

IUPACN-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCSc2ccc(C)cc2)nn1
InChIInChI=1S/C15H22N4S/c1-3-8-16-11-14-12-19(18-17-14)9-10-20-15-6-4-13(2)5-7-15/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyFFBLXGREFLPHOP-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.88
Rot. Bonds8

About N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66191990) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66191990
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCSc2ccc(C)cc2)nn1
InChIInChI=1S/C15H22N4S/c1-3-8-16-11-14-12-19(18-17-14)9-10-20-15-6-4-13(2)5-7-15/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyFFBLXGREFLPHOP-UHFFFAOYSA-N
XLogP2.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.88
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-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
CID 107461358
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62440961
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883
N-[[1-[2-[2-(diethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62458984
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]pentan-1-amine
CID 55074649
N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 103014130
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine (CID 66191990) is N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCSc2ccc(C)cc2)nn1.
What is the InChIKey of N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is FFBLXGREFLPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-8-16-11-14-12-19(18-17-14)9-10-20-15-6-4-13(2)5-7-15/h4-7,12,16H,3,8-11H2,1-2H3.
What are the key properties of N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 290.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66191990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).