N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C13H18N4OS2 — CID 24539829

IUPACN-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H18N4OS2/c1-2-3-4-7-14-11(18)9-17-12(15-16-13(17)19)10-6-5-8-20-10/h5-6,8H,2-4,7,9H2,1H3,(H,14,18)(H,16,19)
InChIKeyVOYMIQOKCLOSNF-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.98
Rot. Bonds7

About N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 24539829) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID24539829
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC NameN-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H18N4OS2/c1-2-3-4-7-14-11(18)9-17-12(15-16-13(17)19)10-6-5-8-20-10/h5-6,8H,2-4,7,9H2,1H3,(H,14,18)(H,16,19)
InChIKeyVOYMIQOKCLOSNF-UHFFFAOYSA-N
XLogP2.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CID 736525
N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852641
N-[2-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852642
N-[(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 852647
N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852648
N-[1-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842305
N-[1-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842306
N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852640
N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852651
N-[1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842307
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17480395

Frequently Asked Questions

What is the IUPAC name of N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 24539829) is N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CCCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is VOYMIQOKCLOSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-2-3-4-7-14-11(18)9-17-12(15-16-13(17)19)10-6-5-8-20-10/h5-6,8H,2-4,7,9H2,1H3,(H,14,18)(H,16,19).
What are the key properties of N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 310.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 24539829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).