(2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid

C8H11N5O3 — CID 62792318

IUPAC(2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C8H11N5O3/c9-8-10-5(11-12-8)6(14)13-3-1-2-4(13)7(15)16/h4H,1-3H2,(H,15,16)(H3,9,10,11,12)/t4-/m0/s1
InChIKeySZZCLTGXZODNJL-BYPYZUCNSA-N
MW225.21 g/mol
LogP-0.92
Rot. Bonds2

About (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 62792318) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID62792318
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name(2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C8H11N5O3/c9-8-10-5(11-12-8)6(14)13-3-1-2-4(13)7(15)16/h4H,1-3H2,(H,15,16)(H3,9,10,11,12)/t4-/m0/s1
InChIKeySZZCLTGXZODNJL-BYPYZUCNSA-N
XLogP-0.92
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 62792318) is (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid is Nc1n[nH]c(C(=O)N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SZZCLTGXZODNJL-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11N5O3/c9-8-10-5(11-12-8)6(14)13-3-1-2-4(13)7(15)16/h4H,1-3H2,(H,15,16)(H3,9,10,11,12)/t4-/m0/s1.
What are the key properties of (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 225.21 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62792318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).