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

C6H10N6O2S — CID 7704598

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)NC(N)=O
InChIInChI=1S/C6H10N6O2S/c1-2(3(13)9-5(8)14)15-6-10-4(7)11-12-6/h2H,1H3,(H3,7,10,11,12)(H3,8,9,13,14)/t2-/m0/s1
InChIKeyMEQACZDHMRIPKO-REOHCLBHSA-N
MW230.25 g/mol
LogP-0.94
Rot. Bonds3

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

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 7704598) has the molecular formula C6H10N6O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID7704598
Molecular FormulaC6H10N6O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)NC(N)=O
InChIInChI=1S/C6H10N6O2S/c1-2(3(13)9-5(8)14)15-6-10-4(7)11-12-6/h2H,1H3,(H3,7,10,11,12)(H3,8,9,13,14)/t2-/m0/s1
InChIKeyMEQACZDHMRIPKO-REOHCLBHSA-N
XLogP-0.94
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (CID 7704598) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1n[nH]c(N)n1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is MEQACZDHMRIPKO-REOHCLBHSA-N. The full InChI is InChI=1S/C6H10N6O2S/c1-2(3(13)9-5(8)14)15-6-10-4(7)11-12-6/h2H,1H3,(H3,7,10,11,12)(H3,8,9,13,14)/t2-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[(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, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 7704598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).