2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide

C19H36N4OS — CID 2802553

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)CSc1nncn1C
InChIInChI=1S/C19H36N4OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18(24)16-25-19-22-21-17-23(19)2/h17H,3-16H2,1-2H3,(H,20,24)
InChIKeyGFDYYWIHHGUBPQ-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.72
Rot. Bonds16

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide (PubChem CID 2802553) has the molecular formula C19H36N4OS and a molecular weight of 368.59 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide
PubChem CID2802553
Molecular FormulaC19H36N4OS
Molecular Weight368.59 g/mol
Exact Mass368.26
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)CSc1nncn1C
InChIInChI=1S/C19H36N4OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18(24)16-25-19-22-21-17-23(19)2/h17H,3-16H2,1-2H3,(H,20,24)
InChIKeyGFDYYWIHHGUBPQ-UHFFFAOYSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide (CID 2802553) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide is CCCCCCCCCCCCCCNC(=O)CSc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide?
The InChIKey is GFDYYWIHHGUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18(24)16-25-19-22-21-17-23(19)2/h17H,3-16H2,1-2H3,(H,20,24).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide has a molecular weight of 368.59 g/mol, XLogP of 4.72, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-tetradecylacetamide is sourced from PubChem (CID 2802553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).