(5-heptadecyl-1,2,4-triazol-3-ylidene)azanium

C19H37N4+ — CID 57121338

IUPAC(5-heptadecyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)23-22-18/h20H,2-17H2,1H3/p+1
InChIKeyWYNFIJNQXRLVPQ-UHFFFAOYSA-O
MW321.53 g/mol
LogP5.23
Rot. Bonds16

About (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium

(5-heptadecyl-1,2,4-triazol-3-ylidene)azanium (PubChem CID 57121338) has the molecular formula C19H37N4+ and a molecular weight of 321.53 g/mol. Its IUPAC name is (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium.

Molecular Properties

Compound Name(5-heptadecyl-1,2,4-triazol-3-ylidene)azanium
PubChem CID57121338
Molecular FormulaC19H37N4+
Molecular Weight321.53 g/mol
Exact Mass321.30
IUPAC Name(5-heptadecyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)23-22-18/h20H,2-17H2,1H3/p+1
InChIKeyWYNFIJNQXRLVPQ-UHFFFAOYSA-O
XLogP5.23
TPSA62.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium?
The IUPAC name of (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium (CID 57121338) is (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium.
What is the SMILES notation for (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium?
The canonical SMILES for (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium is CCCCCCCCCCCCCCCCCC1=NC(=[NH2+])N=N1.
What is the InChIKey of (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium?
The InChIKey is WYNFIJNQXRLVPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)23-22-18/h20H,2-17H2,1H3/p+1.
What are the key properties of (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium?
(5-heptadecyl-1,2,4-triazol-3-ylidene)azanium has a molecular weight of 321.53 g/mol, XLogP of 5.23, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptadecyl-1,2,4-triazol-3-ylidene)azanium is sourced from PubChem (CID 57121338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).