2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide

C10H18N4OS — CID 139668641

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCCCc1nc(SCC(=O)NCC)n[nH]1
InChIInChI=1S/C10H18N4OS/c1-3-5-6-8-12-10(14-13-8)16-7-9(15)11-4-2/h3-7H2,1-2H3,(H,11,15)(H,12,13,14)
InChIKeyBTQLTHZSYVLJIT-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.38
Rot. Bonds7

About 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide (PubChem CID 139668641) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
PubChem CID139668641
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCCCc1nc(SCC(=O)NCC)n[nH]1
InChIInChI=1S/C10H18N4OS/c1-3-5-6-8-12-10(14-13-8)16-7-9(15)11-4-2/h3-7H2,1-2H3,(H,11,15)(H,12,13,14)
InChIKeyBTQLTHZSYVLJIT-UHFFFAOYSA-N
XLogP1.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide (CID 139668641) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide is CCCCc1nc(SCC(=O)NCC)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The InChIKey is BTQLTHZSYVLJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-3-5-6-8-12-10(14-13-8)16-7-9(15)11-4-2/h3-7H2,1-2H3,(H,11,15)(H,12,13,14).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide has a molecular weight of 242.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 139668641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).