N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide

C16H16N4OS — CID 132971002

IUPACN-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide
SMILESCc1ccc2c(C(=O)Nc3nnc(C)n3C3CC3)csc2c1
InChIInChI=1S/C16H16N4OS/c1-9-3-6-12-13(8-22-14(12)7-9)15(21)17-16-19-18-10(2)20(16)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,17,19,21)
InChIKeyMTZQNNGGALJVMA-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.70
Rot. Bonds3

About N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide

N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide (PubChem CID 132971002) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide
PubChem CID132971002
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide
SMILESCc1ccc2c(C(=O)Nc3nnc(C)n3C3CC3)csc2c1
InChIInChI=1S/C16H16N4OS/c1-9-3-6-12-13(8-22-14(12)7-9)15(21)17-16-19-18-10(2)20(16)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,17,19,21)
InChIKeyMTZQNNGGALJVMA-UHFFFAOYSA-N
XLogP3.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide (CID 132971002) is N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide is Cc1ccc2c(C(=O)Nc3nnc(C)n3C3CC3)csc2c1.
What is the InChIKey of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is MTZQNNGGALJVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-9-3-6-12-13(8-22-14(12)7-9)15(21)17-16-19-18-10(2)20(16)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,17,19,21).
What are the key properties of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide?
N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 132971002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).