1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine

C19H36N4 — CID 129069584

IUPAC1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine
SMILESCCCCCCCCCCCCC(N)C=CCCc1ncn[nH]1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-14-18(20)15-12-13-16-19-21-17-22-23-19/h12,15,17-18H,2-11,13-14,16,20H2,1H3,(H,21,22,23)
InChIKeyDHJQMDOHRNDIAV-UHFFFAOYSA-N
MW320.53 g/mol
LogP4.93
Rot. Bonds15

About 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine

1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine (PubChem CID 129069584) has the molecular formula C19H36N4 and a molecular weight of 320.53 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine
PubChem CID129069584
Molecular FormulaC19H36N4
Molecular Weight320.53 g/mol
Exact Mass320.29
IUPAC Name1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine
SMILESCCCCCCCCCCCCC(N)C=CCCc1ncn[nH]1
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-14-18(20)15-12-13-16-19-21-17-22-23-19/h12,15,17-18H,2-11,13-14,16,20H2,1H3,(H,21,22,23)
InChIKeyDHJQMDOHRNDIAV-UHFFFAOYSA-N
XLogP4.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-heptadecyl-1H-1,2,4-triazole
CID 558137
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
CID 64546765
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]hexan-1-amine
CID 64547937
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
5-octadecan-2-yl-1H-1,2,4-triazole
CID 157179819
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
(6Z)-pentadeca-1,6-dien-5-amine
CID 145310316
N-ethyl-1-(1H-1,2,4-triazol-5-yl)decan-1-amine
CID 65360398
(2S)-2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
CID 103832073
5-heptoxy-1H-1,2,4-triazole
CID 67915767

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine (CID 129069584) is 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine is CCCCCCCCCCCCC(N)C=CCCc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine?
The InChIKey is DHJQMDOHRNDIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-14-18(20)15-12-13-16-19-21-17-22-23-19/h12,15,17-18H,2-11,13-14,16,20H2,1H3,(H,21,22,23).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine?
1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine has a molecular weight of 320.53 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine is sourced from PubChem (CID 129069584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).