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

C19H37N3 — CID 558137

IUPAC5-heptadecyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18-21-22-19/h18H,2-17H2,1H3,(H,20,21,22)
InChIKeyDSPMQXODXXOPFX-UHFFFAOYSA-N
MW307.53 g/mol
LogP6.22
Rot. Bonds16

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

5-heptadecyl-1H-1,2,4-triazole (PubChem CID 558137) has the molecular formula C19H37N3 and a molecular weight of 307.53 g/mol. Its IUPAC name is 5-heptadecyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptadecyl-1H-1,2,4-triazole
PubChem CID558137
Molecular FormulaC19H37N3
Molecular Weight307.53 g/mol
Exact Mass307.30
IUPAC Name5-heptadecyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18-21-22-19/h18H,2-17H2,1H3,(H,20,21,22)
InChIKeyDSPMQXODXXOPFX-UHFFFAOYSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.53
LogP ≤ 56.22
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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Related Compounds

5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
5-[5-ethyl-10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210026
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
CID 64546765
1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine
CID 129069584
5-heptoxy-1H-1,2,4-triazole
CID 67915767
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
5-(3-aminoiodanuidylpropyl)-1H-1,2,4-triazole
CID 140766762
5-(2-methoxyethyl)-1H-1,2,4-triazole
CID 58490953

Frequently Asked Questions

What is the IUPAC name of 5-heptadecyl-1H-1,2,4-triazole?
The IUPAC name of 5-heptadecyl-1H-1,2,4-triazole (CID 558137) is 5-heptadecyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptadecyl-1H-1,2,4-triazole?
The canonical SMILES for 5-heptadecyl-1H-1,2,4-triazole is CCCCCCCCCCCCCCCCCc1ncn[nH]1.
What is the InChIKey of 5-heptadecyl-1H-1,2,4-triazole?
The InChIKey is DSPMQXODXXOPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18-21-22-19/h18H,2-17H2,1H3,(H,20,21,22).
What are the key properties of 5-heptadecyl-1H-1,2,4-triazole?
5-heptadecyl-1H-1,2,4-triazole has a molecular weight of 307.53 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptadecyl-1H-1,2,4-triazole is sourced from PubChem (CID 558137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).