1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

C15H15ClN4S — CID 43692575

IUPAC1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(-c2ccccc2)n1)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClN4S/c1-11(14-7-8-15(16)21-14)17-9-12-10-18-20(19-12)13-5-3-2-4-6-13/h2-8,10-11,17H,9H2,1H3
InChIKeyBJXRWZVBBLIEGN-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.83
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 43692575) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID43692575
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(-c2ccccc2)n1)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClN4S/c1-11(14-7-8-15(16)21-14)17-9-12-10-18-20(19-12)13-5-3-2-4-6-13/h2-8,10-11,17H,9H2,1H3
InChIKeyBJXRWZVBBLIEGN-UHFFFAOYSA-N
XLogP3.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (CID 43692575) is 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is CC(NCc1cnn(-c2ccccc2)n1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is BJXRWZVBBLIEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-11(14-7-8-15(16)21-14)17-9-12-10-18-20(19-12)13-5-3-2-4-6-13/h2-8,10-11,17H,9H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 318.83 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43692575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).