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

C9H17N4+ — CID 57317584

IUPAC(5-heptyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C9H16N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h10H,2-7H2,1H3/p+1
InChIKeyZTWICZYXRRHQRX-UHFFFAOYSA-O
MW181.26 g/mol
LogP1.33
Rot. Bonds6

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

(5-heptyl-1,2,4-triazol-3-ylidene)azanium (PubChem CID 57317584) has the molecular formula C9H17N4+ and a molecular weight of 181.26 g/mol. Its IUPAC name is (5-heptyl-1,2,4-triazol-3-ylidene)azanium.

Molecular Properties

Compound Name(5-heptyl-1,2,4-triazol-3-ylidene)azanium
PubChem CID57317584
Molecular FormulaC9H17N4+
Molecular Weight181.26 g/mol
Exact Mass181.14
IUPAC Name(5-heptyl-1,2,4-triazol-3-ylidene)azanium
SMILESCCCCCCCC1=NC(=[NH2+])N=N1
InChIInChI=1S/C9H16N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h10H,2-7H2,1H3/p+1
InChIKeyZTWICZYXRRHQRX-UHFFFAOYSA-O
XLogP1.33
TPSA62.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.33
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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Related Compounds

CID 56985751
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CID 57073340
CID 57073340
CID 57091697
CID 57091697
CID 57121338
CID 57121338
CID 57133796
CID 57133796
CID 57152919
CID 57152919
CID 57199929
CID 57199929
CID 57213276
CID 57213276
CID 57220362
CID 57220362
CID 57234443
CID 57234443
CID 57302274
CID 57302274
CID 57316757
CID 57316757

Frequently Asked Questions

What is the IUPAC name of (5-heptyl-1,2,4-triazol-3-ylidene)azanium?
The IUPAC name of (5-heptyl-1,2,4-triazol-3-ylidene)azanium (CID 57317584) is (5-heptyl-1,2,4-triazol-3-ylidene)azanium.
What is the SMILES notation for (5-heptyl-1,2,4-triazol-3-ylidene)azanium?
The canonical SMILES for (5-heptyl-1,2,4-triazol-3-ylidene)azanium is CCCCCCCC1=NC(=[NH2+])N=N1.
What is the InChIKey of (5-heptyl-1,2,4-triazol-3-ylidene)azanium?
The InChIKey is ZTWICZYXRRHQRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h10H,2-7H2,1H3/p+1.
What are the key properties of (5-heptyl-1,2,4-triazol-3-ylidene)azanium?
(5-heptyl-1,2,4-triazol-3-ylidene)azanium has a molecular weight of 181.26 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptyl-1,2,4-triazol-3-ylidene)azanium is sourced from PubChem (CID 57317584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).