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

C16H16N4OS2 — CID 2823596

IUPACN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1
InChIInChI=1S/C16H16N4OS2/c1-20-14(10-17-15(21)13-8-5-9-22-13)18-19-16(20)23-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyWOLXFGRDACMLPK-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.10
Rot. Bonds6

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

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 2823596) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
PubChem CID2823596
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1
InChIInChI=1S/C16H16N4OS2/c1-20-14(10-17-15(21)13-8-5-9-22-13)18-19-16(20)23-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyWOLXFGRDACMLPK-UHFFFAOYSA-N
XLogP3.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide (CID 2823596) is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is Cn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1.
What is the InChIKey of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is WOLXFGRDACMLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-20-14(10-17-15(21)13-8-5-9-22-13)18-19-16(20)23-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,21).
What are the key properties of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide?
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 344.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 2823596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).