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

C16H22N4S — CID 79218320

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(CC2CSc3ccccc32)nn1
InChIInChI=1S/C16H22N4S/c1-12(2)7-17-8-14-10-20(19-18-14)9-13-11-21-16-6-4-3-5-15(13)16/h3-6,10,12-13,17H,7-9,11H2,1-2H3
InChIKeyUVPPTNKBEBTRTJ-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.91
Rot. Bonds6

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

N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79218320) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID79218320
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(CC2CSc3ccccc32)nn1
InChIInChI=1S/C16H22N4S/c1-12(2)7-17-8-14-10-20(19-18-14)9-13-11-21-16-6-4-3-5-15(13)16/h3-6,10,12-13,17H,7-9,11H2,1-2H3
InChIKeyUVPPTNKBEBTRTJ-UHFFFAOYSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 79218320) is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(CC2CSc3ccccc32)nn1.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is UVPPTNKBEBTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12(2)7-17-8-14-10-20(19-18-14)9-13-11-21-16-6-4-3-5-15(13)16/h3-6,10,12-13,17H,7-9,11H2,1-2H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 302.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79218320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).