4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide

C18H20N4OS — CID 1246094

IUPAC4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide
SMILESCCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C
InChIInChI=1S/C18H20N4OS/c1-4-15-13(3)24-10-16(15)17(23)20-18-19-11-22(21-18)9-14-7-5-6-12(2)8-14/h5-8,10-11H,4,9H2,1-3H3,(H,20,21,23)
InChIKeyDJYYBSQADFPZOV-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.82
Rot. Bonds5

About 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide

4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide (PubChem CID 1246094) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide
PubChem CID1246094
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide
SMILESCCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C
InChIInChI=1S/C18H20N4OS/c1-4-15-13(3)24-10-16(15)17(23)20-18-19-11-22(21-18)9-14-7-5-6-12(2)8-14/h5-8,10-11H,4,9H2,1-3H3,(H,20,21,23)
InChIKeyDJYYBSQADFPZOV-UHFFFAOYSA-N
XLogP3.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
The IUPAC name of 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide (CID 1246094) is 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide is CCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C.
What is the InChIKey of 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
The InChIKey is DJYYBSQADFPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-4-15-13(3)24-10-16(15)17(23)20-18-19-11-22(21-18)9-14-7-5-6-12(2)8-14/h5-8,10-11H,4,9H2,1-3H3,(H,20,21,23).
What are the key properties of 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 1246094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).