N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine

C16H20N4S — CID 107064472

IUPACN-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cn(C)nn1)c1cc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-3-8-17-14(10-13-11-20(2)19-18-13)16-9-12-6-4-5-7-15(12)21-16/h4-7,9,11,14,17H,3,8,10H2,1-2H3
InChIKeyUUMPBEGWWSJYJV-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.31
Rot. Bonds6

About N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine

N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine (PubChem CID 107064472) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
PubChem CID107064472
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cn(C)nn1)c1cc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-3-8-17-14(10-13-11-20(2)19-18-13)16-9-12-6-4-5-7-15(12)21-16/h4-7,9,11,14,17H,3,8,10H2,1-2H3
InChIKeyUUMPBEGWWSJYJV-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107049296
1-(1-benzothiophen-2-yl)-N-propylpropan-1-amine
CID 114980128
1-(1-benzothiophen-2-yl)-N-propylbutan-1-amine
CID 115778262
N-[1-(1-benzothiophen-2-yl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115849242
N-[1-(1-benzofuran-3-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107050731
N-[1-(3-methyl-2-pyridinyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107048847
N-ethyl-2-(1-methyltriazol-4-yl)-1-naphthalen-2-ylethanamine
CID 107048978
N-[1-(5-chlorofuran-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064238
N-[1-(3-ethyl-2-pyridinyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107050759
N-[1-(2-chloro-4-methylphenyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064044
N-[1-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064185
N-[2-(1-methyltriazol-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 107049488

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine (CID 107064472) is N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cn(C)nn1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
The InChIKey is UUMPBEGWWSJYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-3-8-17-14(10-13-11-20(2)19-18-13)16-9-12-6-4-5-7-15(12)21-16/h4-7,9,11,14,17H,3,8,10H2,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine?
N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine has a molecular weight of 300.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107064472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).