N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide

C13H17N5O2S2 — CID 18162826

IUPACN-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
SMILESCCCNC(=O)CNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H17N5O2S2/c1-2-5-14-10(19)7-15-11(20)8-18-12(16-17-13(18)21)9-4-3-6-22-9/h3-4,6H,2,5,7-8H2,1H3,(H,14,19)(H,15,20)(H,17,21)
InChIKeyUTYVHAWOGJALCU-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.31
Rot. Bonds7

About N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide

N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide (PubChem CID 18162826) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
PubChem CID18162826
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC NameN-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
SMILESCCCNC(=O)CNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H17N5O2S2/c1-2-5-14-10(19)7-15-11(20)8-18-12(16-17-13(18)21)9-4-3-6-22-9/h3-4,6H,2,5,7-8H2,1H3,(H,14,19)(H,15,20)(H,17,21)
InChIKeyUTYVHAWOGJALCU-UHFFFAOYSA-N
XLogP1.31
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3-methyl-1-phenylbutyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17509543
4-Propyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 2824789

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
The IUPAC name of N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide (CID 18162826) is N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
The canonical SMILES for N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide is CCCNC(=O)CNC(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
The InChIKey is UTYVHAWOGJALCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c1-2-5-14-10(19)7-15-11(20)8-18-12(16-17-13(18)21)9-4-3-6-22-9/h3-4,6H,2,5,7-8H2,1H3,(H,14,19)(H,15,20)(H,17,21).
What are the key properties of N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide has a molecular weight of 339.45 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide is sourced from PubChem (CID 18162826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).