N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine

C14H22ClN5S — CID 62430859

IUPACN-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN(C)Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C14H22ClN5S/c1-3-6-16-9-12-10-20(18-17-12)8-7-19(2)11-13-4-5-14(15)21-13/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeyYRGARQWHTQHKGU-UHFFFAOYSA-N
MW327.89 g/mol
LogP2.62
Rot. Bonds9

About N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 62430859) has the molecular formula C14H22ClN5S and a molecular weight of 327.89 g/mol. Its IUPAC name is N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID62430859
Molecular FormulaC14H22ClN5S
Molecular Weight327.89 g/mol
Exact Mass327.13
IUPAC NameN-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN(C)Cc2ccc(Cl)s2)nn1
InChIInChI=1S/C14H22ClN5S/c1-3-6-16-9-12-10-20(18-17-12)8-7-19(2)11-13-4-5-14(15)21-13/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeyYRGARQWHTQHKGU-UHFFFAOYSA-N
XLogP2.62
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.89
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine (CID 62430859) is N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCN(C)Cc2ccc(Cl)s2)nn1.
What is the InChIKey of N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is YRGARQWHTQHKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5S/c1-3-6-16-9-12-10-20(18-17-12)8-7-19(2)11-13-4-5-14(15)21-13/h4-5,10,16H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 327.89 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62430859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).