5-heptoxy-1H-1,2,4-triazole

C9H17N3O — CID 67915767

IUPAC5-heptoxy-1H-1,2,4-triazole
SMILESCCCCCCCOc1ncn[nH]1
InChIInChI=1S/C9H17N3O/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyONOPOCQGCPXCNY-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.15
Rot. Bonds7

About 5-heptoxy-1H-1,2,4-triazole

5-heptoxy-1H-1,2,4-triazole (PubChem CID 67915767) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-heptoxy-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptoxy-1H-1,2,4-triazole
PubChem CID67915767
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name5-heptoxy-1H-1,2,4-triazole
SMILESCCCCCCCOc1ncn[nH]1
InChIInChI=1S/C9H17N3O/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyONOPOCQGCPXCNY-UHFFFAOYSA-N
XLogP2.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-heptadecyl-1H-1,2,4-triazole
CID 558137
5-octadecan-2-yl-1H-1,2,4-triazole
CID 157179819
5-hexan-2-yl-1H-1,2,4-triazole
CID 122599049
4-tridecoxy-1H-pyrazole
CID 21398091
6-decoxy-1H-1,3,5-triazine-2,4-dithione
CID 147145649
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
dodecylmercury;hydrate
CID 78070234
5-methylsulfanyloxy-1H-1,2,4-triazole
CID 121329843

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-1H-1,2,4-triazole?
The IUPAC name of 5-heptoxy-1H-1,2,4-triazole (CID 67915767) is 5-heptoxy-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptoxy-1H-1,2,4-triazole?
The canonical SMILES for 5-heptoxy-1H-1,2,4-triazole is CCCCCCCOc1ncn[nH]1.
What is the InChIKey of 5-heptoxy-1H-1,2,4-triazole?
The InChIKey is ONOPOCQGCPXCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 5-heptoxy-1H-1,2,4-triazole?
5-heptoxy-1H-1,2,4-triazole has a molecular weight of 183.25 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-1H-1,2,4-triazole is sourced from PubChem (CID 67915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).