4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide

C25H31N5O5 — CID 174605726

IUPAC4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide
SMILES[H]/N=C(\CCC)CCN1N=C(C(N)=O)N(c2ccc3c(c2)OCO3)C1c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C25H31N5O5/c1-4-5-15(26)8-9-29-25(18-11-17(14(2)3)19(31)12-20(18)32)30(24(28-29)23(27)33)16-6-7-21-22(10-16)35-13-34-21/h6-7,10-12,14,25-26,31-32H,4-5,8-9,13H2,1-3H3,(H2,27,33)/b26-15+
InChIKeyJPZWZOLFGPEBAM-CVKSISIWSA-N
MW481.55 g/mol
LogP3.78
Rot. Bonds9

About 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide

4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide (PubChem CID 174605726) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide
PubChem CID174605726
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide
SMILES[H]/N=C(\CCC)CCN1N=C(C(N)=O)N(c2ccc3c(c2)OCO3)C1c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C25H31N5O5/c1-4-5-15(26)8-9-29-25(18-11-17(14(2)3)19(31)12-20(18)32)30(24(28-29)23(27)33)16-6-7-21-22(10-16)35-13-34-21/h6-7,10-12,14,25-26,31-32H,4-5,8-9,13H2,1-3H3,(H2,27,33)/b26-15+
InChIKeyJPZWZOLFGPEBAM-CVKSISIWSA-N
XLogP3.78
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide (CID 174605726) is 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide is [H]/N=C(\CCC)CCN1N=C(C(N)=O)N(c2ccc3c(c2)OCO3)C1c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is JPZWZOLFGPEBAM-CVKSISIWSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-4-5-15(26)8-9-29-25(18-11-17(14(2)3)19(31)12-20(18)32)30(24(28-29)23(27)33)16-6-7-21-22(10-16)35-13-34-21/h6-7,10-12,14,25-26,31-32H,4-5,8-9,13H2,1-3H3,(H2,27,33)/b26-15+.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide?
4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(3-iminohexyl)-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 174605726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).