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

C11H12N4OS — CID 1247433

IUPACN-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nn1cnnc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C11H12N4OS/c16-11(14-15-6-12-13-7-15)10-5-8-3-1-2-4-9(8)17-10/h5-7H,1-4H2,(H,14,16)
InChIKeyRXTWRQKQVMERPH-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.60
Rot. Bonds2

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

N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 1247433) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID1247433
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nn1cnnc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C11H12N4OS/c16-11(14-15-6-12-13-7-15)10-5-8-3-1-2-4-9(8)17-10/h5-7H,1-4H2,(H,14,16)
InChIKeyRXTWRQKQVMERPH-UHFFFAOYSA-N
XLogP1.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 1247433) is N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nn1cnnc1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is RXTWRQKQVMERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c16-11(14-15-6-12-13-7-15)10-5-8-3-1-2-4-9(8)17-10/h5-7H,1-4H2,(H,14,16).
What are the key properties of N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-triazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1247433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).