butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid

C14H26N8O3 — CID 159939259

IUPACbutan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid
SMILESCCCCN.CCCCNC(=O)c1ncn[nH]1.O=C(O)c1ncn[nH]1
InChIInChI=1S/C7H12N4O.C4H11N.C3H3N3O2/c1-2-3-4-8-7(12)6-9-5-10-11-6;1-2-3-4-5;7-3(8)2-4-1-5-6-2/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11);2-5H2,1H3;1H,(H,7,8)(H,4,5,6)
InChIKeyOAQVSDJMSOEDIJ-UHFFFAOYSA-N
MW354.42 g/mol
LogP0.58
Rot. Bonds7

About butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid

butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 159939259) has the molecular formula C14H26N8O3 and a molecular weight of 354.42 g/mol. Its IUPAC name is butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Namebutan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid
PubChem CID159939259
Molecular FormulaC14H26N8O3
Molecular Weight354.42 g/mol
Exact Mass354.21
IUPAC Namebutan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid
SMILESCCCCN.CCCCNC(=O)c1ncn[nH]1.O=C(O)c1ncn[nH]1
InChIInChI=1S/C7H12N4O.C4H11N.C3H3N3O2/c1-2-3-4-8-7(12)6-9-5-10-11-6;1-2-3-4-5;7-3(8)2-4-1-5-6-2/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11);2-5H2,1H3;1H,(H,7,8)(H,4,5,6)
InChIKeyOAQVSDJMSOEDIJ-UHFFFAOYSA-N
XLogP0.58
TPSA175.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid (CID 159939259) is butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid is CCCCN.CCCCNC(=O)c1ncn[nH]1.O=C(O)c1ncn[nH]1.
What is the InChIKey of butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is OAQVSDJMSOEDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O.C4H11N.C3H3N3O2/c1-2-3-4-8-7(12)6-9-5-10-11-6;1-2-3-4-5;7-3(8)2-4-1-5-6-2/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11);2-5H2,1H3;1H,(H,7,8)(H,4,5,6).
What are the key properties of butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid?
butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 354.42 g/mol, XLogP of 0.58, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;N-butyl-1H-1,2,4-triazole-5-carboxamide;1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 159939259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).