1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide

C24H37N5O — CID 129286698

IUPAC1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(c2nc(-c3cc(CCCCCCCCCCC)ccc3OC)n[nH]2)CC1
InChIInChI=1S/C24H37N5O/c1-3-4-5-6-7-8-9-10-11-12-18-13-14-20(30-2)19(17-18)21-27-23(29-28-21)24(15-16-24)22(25)26/h13-14,17H,3-12,15-16H2,1-2H3,(H3,25,26)(H,27,28,29)
InChIKeyHGXIPLHUAMANMB-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.52
Rot. Bonds14

About 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide

1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide (PubChem CID 129286698) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide
PubChem CID129286698
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(c2nc(-c3cc(CCCCCCCCCCC)ccc3OC)n[nH]2)CC1
InChIInChI=1S/C24H37N5O/c1-3-4-5-6-7-8-9-10-11-12-18-13-14-20(30-2)19(17-18)21-27-23(29-28-21)24(15-16-24)22(25)26/h13-14,17H,3-12,15-16H2,1-2H3,(H3,25,26)(H,27,28,29)
InChIKeyHGXIPLHUAMANMB-UHFFFAOYSA-N
XLogP5.52
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide?
The IUPAC name of 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide (CID 129286698) is 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide.
What is the SMILES notation for 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide?
The canonical SMILES for 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide is [H]/N=C(\N)C1(c2nc(-c3cc(CCCCCCCCCCC)ccc3OC)n[nH]2)CC1.
What is the InChIKey of 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide?
The InChIKey is HGXIPLHUAMANMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-3-4-5-6-7-8-9-10-11-12-18-13-14-20(30-2)19(17-18)21-27-23(29-28-21)24(15-16-24)22(25)26/h13-14,17H,3-12,15-16H2,1-2H3,(H3,25,26)(H,27,28,29).
What are the key properties of 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide?
1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide has a molecular weight of 411.59 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-5-undecylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 129286698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).