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

C9H17N3 — CID 18934424

IUPAC5-heptyl-1H-1,2,4-triazole
SMILESCCCCCCCc1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-2-3-4-5-6-7-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeySBESMWZBVQPWTQ-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.32
Rot. Bonds6

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

5-heptyl-1H-1,2,4-triazole (PubChem CID 18934424) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 5-heptyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptyl-1H-1,2,4-triazole
PubChem CID18934424
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name5-heptyl-1H-1,2,4-triazole
SMILESCCCCCCCc1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-2-3-4-5-6-7-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeySBESMWZBVQPWTQ-UHFFFAOYSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-heptyl-1H-1,2,4-triazole?
The IUPAC name of 5-heptyl-1H-1,2,4-triazole (CID 18934424) is 5-heptyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptyl-1H-1,2,4-triazole?
The canonical SMILES for 5-heptyl-1H-1,2,4-triazole is CCCCCCCc1ncn[nH]1.
What is the InChIKey of 5-heptyl-1H-1,2,4-triazole?
The InChIKey is SBESMWZBVQPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-2-3-4-5-6-7-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 5-heptyl-1H-1,2,4-triazole?
5-heptyl-1H-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1H-1,2,4-triazole is sourced from PubChem (CID 18934424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).