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

C12H15N5O2S2 — CID 18145778

IUPACN-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
SMILESCCNC(=O)CNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H15N5O2S2/c1-2-13-9(18)6-14-10(19)7-17-11(15-16-12(17)20)8-4-3-5-21-8/h3-5H,2,6-7H2,1H3,(H,13,18)(H,14,19)(H,16,20)
InChIKeyCOHFDZZWAYZFKZ-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.92
Rot. Bonds6

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

N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide (PubChem CID 18145778) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
PubChem CID18145778
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC NameN-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
SMILESCCNC(=O)CNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H15N5O2S2/c1-2-13-9(18)6-14-10(19)7-17-11(15-16-12(17)20)8-4-3-5-21-8/h3-5H,2,6-7H2,1H3,(H,13,18)(H,14,19)(H,16,20)
InChIKeyCOHFDZZWAYZFKZ-UHFFFAOYSA-N
XLogP0.92
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.92
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
4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CID 736525
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
The IUPAC name of N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide (CID 18145778) is N-ethyl-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-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
The canonical SMILES for N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide is CCNC(=O)CNC(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
The InChIKey is COHFDZZWAYZFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-2-13-9(18)6-14-10(19)7-17-11(15-16-12(17)20)8-4-3-5-21-8/h3-5H,2,6-7H2,1H3,(H,13,18)(H,14,19)(H,16,20).
What are the key properties of N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide?
N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide has a molecular weight of 325.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide is sourced from PubChem (CID 18145778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).