N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine

C15H15N5S — CID 62842124

IUPACN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESc1ncn(-c2ccc(NC3CCCc4sccc43)cn2)n1
InChIInChI=1S/C15H15N5S/c1-2-13(12-6-7-21-14(12)3-1)19-11-4-5-15(17-8-11)20-10-16-9-18-20/h4-10,13,19H,1-3H2
InChIKeyVFSYAJFZMBFBHH-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.21
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine

N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine (PubChem CID 62842124) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
PubChem CID62842124
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESc1ncn(-c2ccc(NC3CCCc4sccc43)cn2)n1
InChIInChI=1S/C15H15N5S/c1-2-13(12-6-7-21-14(12)3-1)19-11-4-5-15(17-8-11)20-10-16-9-18-20/h4-10,13,19H,1-3H2
InChIKeyVFSYAJFZMBFBHH-UHFFFAOYSA-N
XLogP3.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine (CID 62842124) is N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine is c1ncn(-c2ccc(NC3CCCc4sccc43)cn2)n1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine?
The InChIKey is VFSYAJFZMBFBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-2-13(12-6-7-21-14(12)3-1)19-11-4-5-15(17-8-11)20-10-16-9-18-20/h4-10,13,19H,1-3H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine?
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine has a molecular weight of 297.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine is sourced from PubChem (CID 62842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).