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

C11H14N4OS2 — CID 77087592

IUPAC5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCSc2nncn2C)s1
InChIInChI=1S/C11H14N4OS2/c1-8-3-4-9(18-8)10(16)12-5-6-17-11-14-13-7-15(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,16)
InChIKeyDHEKVXOYRPCHBO-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.71
Rot. Bonds5

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

5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide (PubChem CID 77087592) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide
PubChem CID77087592
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC Name5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCSc2nncn2C)s1
InChIInChI=1S/C11H14N4OS2/c1-8-3-4-9(18-8)10(16)12-5-6-17-11-14-13-7-15(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,16)
InChIKeyDHEKVXOYRPCHBO-UHFFFAOYSA-N
XLogP1.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide (CID 77087592) is 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide is Cc1ccc(C(=O)NCCSc2nncn2C)s1.
What is the InChIKey of 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide?
The InChIKey is DHEKVXOYRPCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-8-3-4-9(18-8)10(16)12-5-6-17-11-14-13-7-15(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,16).
What are the key properties of 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide?
5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide has a molecular weight of 282.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 77087592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).