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

C15H18N4S — CID 61004429

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1c(C(C)NCc2nncn2C)sc2ccccc12
InChIInChI=1S/C15H18N4S/c1-10-12-6-4-5-7-13(12)20-15(10)11(2)16-8-14-18-17-9-19(14)3/h4-7,9,11,16H,8H2,1-3H3
InChIKeyFYZYEIKSDWVWQA-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.19
Rot. Bonds4

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

1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 61004429) 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-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID61004429
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1c(C(C)NCc2nncn2C)sc2ccccc12
InChIInChI=1S/C15H18N4S/c1-10-12-6-4-5-7-13(12)20-15(10)11(2)16-8-14-18-17-9-19(14)3/h4-7,9,11,16H,8H2,1-3H3
InChIKeyFYZYEIKSDWVWQA-UHFFFAOYSA-N
XLogP3.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 61004429) is 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cc1c(C(C)NCc2nncn2C)sc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is FYZYEIKSDWVWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-10-12-6-4-5-7-13(12)20-15(10)11(2)16-8-14-18-17-9-19(14)3/h4-7,9,11,16H,8H2,1-3H3.
What are the key properties of 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 286.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 61004429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).