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

C6H10N6O2S — CID 43213326

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESNC(=O)NC(=O)CCSc1n[nH]c(N)n1
InChIInChI=1S/C6H10N6O2S/c7-4-10-6(12-11-4)15-2-1-3(13)9-5(8)14/h1-2H2,(H3,7,10,11,12)(H3,8,9,13,14)
InChIKeyRROBTPGYFSITMK-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.94
Rot. Bonds4

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 43213326) has the molecular formula C6H10N6O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID43213326
Molecular FormulaC6H10N6O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESNC(=O)NC(=O)CCSc1n[nH]c(N)n1
InChIInChI=1S/C6H10N6O2S/c7-4-10-6(12-11-4)15-2-1-3(13)9-5(8)14/h1-2H2,(H3,7,10,11,12)(H3,8,9,13,14)
InChIKeyRROBTPGYFSITMK-UHFFFAOYSA-N
XLogP-0.94
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-{[5-(acetylamino)-1H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 45032948
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 13573650
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-carbamoylacetamide
CID 4295590
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
(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
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7704598

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (CID 43213326) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is NC(=O)NC(=O)CCSc1n[nH]c(N)n1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is RROBTPGYFSITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6O2S/c7-4-10-6(12-11-4)15-2-1-3(13)9-5(8)14/h1-2H2,(H3,7,10,11,12)(H3,8,9,13,14).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide has a molecular weight of 230.25 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 43213326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).