N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide

C15H19N5O4S — CID 50952018

IUPACN'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NCCSc2cn[nH]n2)c(OC)c1
InChIInChI=1S/C15H19N5O4S/c1-23-10-3-4-11(12(7-10)24-2)18-14(22)8-13(21)16-5-6-25-15-9-17-20-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,21)(H,18,22)(H,17,19,20)
InChIKeyNIMDUCWKXXJXBW-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.06
Rot. Bonds9

About N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide

N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide (PubChem CID 50952018) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide.

Molecular Properties

Compound NameN'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide
PubChem CID50952018
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC NameN'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NCCSc2cn[nH]n2)c(OC)c1
InChIInChI=1S/C15H19N5O4S/c1-23-10-3-4-11(12(7-10)24-2)18-14(22)8-13(21)16-5-6-25-15-9-17-20-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,21)(H,18,22)(H,17,19,20)
InChIKeyNIMDUCWKXXJXBW-UHFFFAOYSA-N
XLogP1.06
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide?
The IUPAC name of N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide (CID 50952018) is N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide.
What is the SMILES notation for N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide?
The canonical SMILES for N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide is COc1ccc(NC(=O)CC(=O)NCCSc2cn[nH]n2)c(OC)c1.
What is the InChIKey of N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide?
The InChIKey is NIMDUCWKXXJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-23-10-3-4-11(12(7-10)24-2)18-14(22)8-13(21)16-5-6-25-15-9-17-20-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,21)(H,18,22)(H,17,19,20).
What are the key properties of N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide?
N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide has a molecular weight of 365.42 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dimethoxyphenyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanediamide is sourced from PubChem (CID 50952018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).