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

C10H18N4OS — CID 139668657

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
SMILESCCCCc1nc(SCC(=O)N(C)C)n[nH]1
InChIInChI=1S/C10H18N4OS/c1-4-5-6-8-11-10(13-12-8)16-7-9(15)14(2)3/h4-7H2,1-3H3,(H,11,12,13)
InChIKeyUGZZMYRLOLHYTK-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.33
Rot. Bonds6

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

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide (PubChem CID 139668657) 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,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
PubChem CID139668657
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
SMILESCCCCc1nc(SCC(=O)N(C)C)n[nH]1
InChIInChI=1S/C10H18N4OS/c1-4-5-6-8-11-10(13-12-8)16-7-9(15)14(2)3/h4-7H2,1-3H3,(H,11,12,13)
InChIKeyUGZZMYRLOLHYTK-UHFFFAOYSA-N
XLogP1.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
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,N-dimethylacetamide?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide (CID 139668657) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide is CCCCc1nc(SCC(=O)N(C)C)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide?
The InChIKey is UGZZMYRLOLHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-4-5-6-8-11-10(13-12-8)16-7-9(15)14(2)3/h4-7H2,1-3H3,(H,11,12,13).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide has a molecular weight of 242.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 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,N-dimethylacetamide is sourced from PubChem (CID 139668657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).