1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine

C15H18N4S — CID 64548329

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESCc1c(C(C)NCCc2ncn[nH]2)sc2ccccc12
InChIInChI=1S/C15H18N4S/c1-10-12-5-3-4-6-13(12)20-15(10)11(2)16-8-7-14-17-9-18-19-14/h3-6,9,11,16H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyPPFCEGIIGWSMNG-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.22
Rot. Bonds5

About 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine

1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (PubChem CID 64548329) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
PubChem CID64548329
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESCc1c(C(C)NCCc2ncn[nH]2)sc2ccccc12
InChIInChI=1S/C15H18N4S/c1-10-12-5-3-4-6-13(12)20-15(10)11(2)16-8-7-14-17-9-18-19-14/h3-6,9,11,16H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyPPFCEGIIGWSMNG-UHFFFAOYSA-N
XLogP3.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (CID 64548329) is 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is Cc1c(C(C)NCCc2ncn[nH]2)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The InChIKey is PPFCEGIIGWSMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-10-12-5-3-4-6-13(12)20-15(10)11(2)16-8-7-14-17-9-18-19-14/h3-6,9,11,16H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine has a molecular weight of 286.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 64548329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).