ethane;1H-1,2,4-triazole

C4H9N3 — CID 91306198

IUPACethane;1H-1,2,4-triazole
SMILESCC.c1nc[nH]n1
InChIInChI=1S/C2H3N3.C2H6/c1-3-2-5-4-1;1-2/h1-2H,(H,3,4,5);1-2H3
InChIKeyXAOWFHVRXZYYBT-UHFFFAOYSA-N
MW99.14 g/mol
LogP0.83
Rot. Bonds

About ethane;1H-1,2,4-triazole

ethane;1H-1,2,4-triazole (PubChem CID 91306198) has the molecular formula C4H9N3 and a molecular weight of 99.14 g/mol. Its IUPAC name is ethane;1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1H-1,2,4-triazole
PubChem CID91306198
Molecular FormulaC4H9N3
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Nameethane;1H-1,2,4-triazole
SMILESCC.c1nc[nH]n1
InChIInChI=1S/C2H3N3.C2H6/c1-3-2-5-4-1;1-2/h1-2H,(H,3,4,5);1-2H3
InChIKeyXAOWFHVRXZYYBT-UHFFFAOYSA-N
XLogP0.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1H-1,2,4-triazole?
The IUPAC name of ethane;1H-1,2,4-triazole (CID 91306198) is ethane;1H-1,2,4-triazole.
What is the SMILES notation for ethane;1H-1,2,4-triazole?
The canonical SMILES for ethane;1H-1,2,4-triazole is CC.c1nc[nH]n1.
What is the InChIKey of ethane;1H-1,2,4-triazole?
The InChIKey is XAOWFHVRXZYYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3.C2H6/c1-3-2-5-4-1;1-2/h1-2H,(H,3,4,5);1-2H3.
What are the key properties of ethane;1H-1,2,4-triazole?
ethane;1H-1,2,4-triazole has a molecular weight of 99.14 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-1,2,4-triazole is sourced from PubChem (CID 91306198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).