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

C7H8N4O2 — CID 90032449

IUPAC1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
SMILESC#CCC(NC(=O)O)c1ncn[nH]1
InChIInChI=1S/C7H8N4O2/c1-2-3-5(10-7(12)13)6-8-4-9-11-6/h1,4-5,10H,3H2,(H,12,13)(H,8,9,11)
InChIKeyXTAMRJVDUYBPKD-UHFFFAOYSA-N
MW180.17 g/mol
LogP0.14
Rot. Bonds3

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

1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid (PubChem CID 90032449) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
PubChem CID90032449
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
SMILESC#CCC(NC(=O)O)c1ncn[nH]1
InChIInChI=1S/C7H8N4O2/c1-2-3-5(10-7(12)13)6-8-4-9-11-6/h1,4-5,10H,3H2,(H,12,13)(H,8,9,11)
InChIKeyXTAMRJVDUYBPKD-UHFFFAOYSA-N
XLogP0.14
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid (CID 90032449) is 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid is C#CCC(NC(=O)O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
The InChIKey is XTAMRJVDUYBPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-3-5(10-7(12)13)6-8-4-9-11-6/h1,4-5,10H,3H2,(H,12,13)(H,8,9,11).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid?
1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid has a molecular weight of 180.17 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid is sourced from PubChem (CID 90032449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).