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

C5H8N6O2S — CID 4295590

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
SMILESNC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C5H8N6O2S/c6-3-9-5(11-10-3)14-1-2(12)8-4(7)13/h1H2,(H3,6,9,10,11)(H3,7,8,12,13)
InChIKeyIPEDUWMTVBGXJV-UHFFFAOYSA-N
MW216.23 g/mol
LogP-1.33
Rot. Bonds3

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide (PubChem CID 4295590) has the molecular formula C5H8N6O2S and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
PubChem CID4295590
Molecular FormulaC5H8N6O2S
Molecular Weight216.23 g/mol
Exact Mass216.04
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
SMILESNC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C5H8N6O2S/c6-3-9-5(11-10-3)14-1-2(12)8-4(7)13/h1H2,(H3,6,9,10,11)(H3,7,8,12,13)
InChIKeyIPEDUWMTVBGXJV-UHFFFAOYSA-N
XLogP-1.33
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(Methylthio)-1H-1,2,4-triazol-5-yl)acetamide
CID 1248169
N-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 5307194
N-(5-Isobutylsulfanyl-1H-[1,2,4]triazol-3-yl)-acetamide
CID 575803
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide
CID 88909743
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2630093
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2630097
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 4547292
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 5032530
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7704555
ethyl N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7704569
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7704588
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7704589

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide (CID 4295590) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide is NC(=O)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
The InChIKey is IPEDUWMTVBGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6O2S/c6-3-9-5(11-10-3)14-1-2(12)8-4(7)13/h1H2,(H3,6,9,10,11)(H3,7,8,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide has a molecular weight of 216.23 g/mol, XLogP of -1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide is sourced from PubChem (CID 4295590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).