2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C11H13N5OS — CID 176509024

IUPAC2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)Nc1ncn[nH]1)CCCC2
InChIInChI=1S/C11H13N5OS/c12-9-8(6-3-1-2-4-7(6)18-9)10(17)15-11-13-5-14-16-11/h5H,1-4,12H2,(H2,13,14,15,16,17)
InChIKeyDHBBSVSMIRAKPB-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.58
Rot. Bonds2

About 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 176509024) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID176509024
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)Nc1ncn[nH]1)CCCC2
InChIInChI=1S/C11H13N5OS/c12-9-8(6-3-1-2-4-7(6)18-9)10(17)15-11-13-5-14-16-11/h5H,1-4,12H2,(H2,13,14,15,16,17)
InChIKeyDHBBSVSMIRAKPB-UHFFFAOYSA-N
XLogP1.58
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 176509024) is 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Nc1sc2c(c1C(=O)Nc1ncn[nH]1)CCCC2.
What is the InChIKey of 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DHBBSVSMIRAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c12-9-8(6-3-1-2-4-7(6)18-9)10(17)15-11-13-5-14-16-11/h5H,1-4,12H2,(H2,13,14,15,16,17).
What are the key properties of 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 263.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 176509024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).