(2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine

C14H16N4S — CID 95132769

IUPAC(2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@@H](Cn1cncn1)NCc1ccc2sccc2c1
InChIInChI=1S/C14H16N4S/c1-11(8-18-10-15-9-17-18)16-7-12-2-3-14-13(6-12)4-5-19-14/h2-6,9-11,16H,7-8H2,1H3/t11-/m0/s1
InChIKeyBIQWIOXDMGXPHX-NSHDSACASA-N
MW272.38 g/mol
LogP2.67
Rot. Bonds5

About (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine

(2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 95132769) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID95132769
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name(2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@@H](Cn1cncn1)NCc1ccc2sccc2c1
InChIInChI=1S/C14H16N4S/c1-11(8-18-10-15-9-17-18)16-7-12-2-3-14-13(6-12)4-5-19-14/h2-6,9-11,16H,7-8H2,1H3/t11-/m0/s1
InChIKeyBIQWIOXDMGXPHX-NSHDSACASA-N
XLogP2.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 95132769) is (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine is C[C@@H](Cn1cncn1)NCc1ccc2sccc2c1.
What is the InChIKey of (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is BIQWIOXDMGXPHX-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4S/c1-11(8-18-10-15-9-17-18)16-7-12-2-3-14-13(6-12)4-5-19-14/h2-6,9-11,16H,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 272.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzothiophen-5-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 95132769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).