1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid

C7H9N5O2 — CID 90032419

IUPAC1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
SMILESC#CCC(NC(=O)O)c1nc(N)n[nH]1
InChIInChI=1S/C7H9N5O2/c1-2-3-4(9-7(13)14)5-10-6(8)12-11-5/h1,4,9H,3H2,(H,13,14)(H3,8,10,11,12)
InChIKeyPQYXFIUZVSLSAI-UHFFFAOYSA-N
MW195.18 g/mol
LogP-0.28
Rot. Bonds3

About 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid

1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid (PubChem CID 90032419) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid.

Molecular Properties

Compound Name1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
PubChem CID90032419
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
SMILESC#CCC(NC(=O)O)c1nc(N)n[nH]1
InChIInChI=1S/C7H9N5O2/c1-2-3-4(9-7(13)14)5-10-6(8)12-11-5/h1,4,9H,3H2,(H,13,14)(H3,8,10,11,12)
InChIKeyPQYXFIUZVSLSAI-UHFFFAOYSA-N
XLogP-0.28
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
The IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid (CID 90032419) is 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid.
What is the SMILES notation for 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
The canonical SMILES for 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid is C#CCC(NC(=O)O)c1nc(N)n[nH]1.
What is the InChIKey of 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
The InChIKey is PQYXFIUZVSLSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c1-2-3-4(9-7(13)14)5-10-6(8)12-11-5/h1,4,9H,3H2,(H,13,14)(H3,8,10,11,12).
What are the key properties of 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid has a molecular weight of 195.18 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid is sourced from PubChem (CID 90032419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).