N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C15H18N4S — CID 107451670

IUPACN-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1ccc2sccc2c1
InChIInChI=1S/C15H18N4S/c1-11(2)8-16-9-14-10-17-18-19(14)13-3-4-15-12(7-13)5-6-20-15/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyYNOTWJVYQHGVAD-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.23
Rot. Bonds5

About N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107451670) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107451670
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC NameN-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1ccc2sccc2c1
InChIInChI=1S/C15H18N4S/c1-11(2)8-16-9-14-10-17-18-19(14)13-3-4-15-12(7-13)5-6-20-15/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyYNOTWJVYQHGVAD-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole
CID 107450929
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
2-[3-(1-benzothiophen-5-yl)triazol-4-yl]acetic acid
CID 65473187
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451689
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
CID 107451562
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
2-methyl-N-[(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687773
N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65473404

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107451670) is N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cnnn1-c1ccc2sccc2c1.
What is the InChIKey of N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YNOTWJVYQHGVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-11(2)8-16-9-14-10-17-18-19(14)13-3-4-15-12(7-13)5-6-20-15/h3-7,10-11,16H,8-9H2,1-2H3.
What are the key properties of N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 286.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107451670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).