(2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid

C5H9N5O2 — CID 14729071

IUPAC(2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid
SMILESNc1ncn(C[C@H](N)C(=O)O)n1
InChIInChI=1S/C5H9N5O2/c6-3(4(11)12)1-10-2-8-5(7)9-10/h2-3H,1,6H2,(H2,7,9)(H,11,12)/t3-/m0/s1
InChIKeyBYXVMSJDNJUGKY-VKHMYHEASA-N
MW171.16 g/mol
LogP-1.73
Rot. Bonds3

About (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid

(2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 14729071) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid
PubChem CID14729071
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Name(2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid
SMILESNc1ncn(C[C@H](N)C(=O)O)n1
InChIInChI=1S/C5H9N5O2/c6-3(4(11)12)1-10-2-8-5(7)9-10/h2-3H,1,6H2,(H2,7,9)(H,11,12)/t3-/m0/s1
InChIKeyBYXVMSJDNJUGKY-VKHMYHEASA-N
XLogP-1.73
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 5216290
(2S)-2-amino-3-(1,2,4-triazol-1-yl)propanoic acid
CID 7018842
2-amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid dihydrochloride
CID 137838516
alpha,3-Diamino-1H-1,2,4-triazole-1-propanoic acid
CID 6451496
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
2-(methylamino)-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 61924182
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264
methyl 2-amino-3-(1H-1,2,4-triazol-1-yl)propanoate dihydrochloride
CID 132343877
methyl 2-amino-3-(1H-1,2,4-triazol-1-yl)propanoate
CID 45082738
(2R)-2-amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid trifluoroacetic acid
CID 132398637
(2S)-2-amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid; trifluoroacetic acid
CID 154703599
(2R)-2-Amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid, trifluoroacetic acid
CID 155888588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid (CID 14729071) is (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid is Nc1ncn(C[C@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is BYXVMSJDNJUGKY-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9N5O2/c6-3(4(11)12)1-10-2-8-5(7)9-10/h2-3H,1,6H2,(H2,7,9)(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
(2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 171.16 g/mol, XLogP of -1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-amino-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 14729071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).