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

C22H26N4O6 — CID 175265815

IUPAC4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide
SMILESCOCCN1N=C(C(N)=O)N(c2ccc3c(c2)OCO3)C1c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C22H26N4O6/c1-12(2)14-9-15(17(28)10-16(14)27)22-25(6-7-30-3)24-21(20(23)29)26(22)13-4-5-18-19(8-13)32-11-31-18/h4-5,8-10,12,22,27-28H,6-7,11H2,1-3H3,(H2,23,29)
InChIKeyPIPXEWAXGADXCH-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.22
Rot. Bonds7

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

4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide (PubChem CID 175265815) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide
PubChem CID175265815
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide
SMILESCOCCN1N=C(C(N)=O)N(c2ccc3c(c2)OCO3)C1c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C22H26N4O6/c1-12(2)14-9-15(17(28)10-16(14)27)22-25(6-7-30-3)24-21(20(23)29)26(22)13-4-5-18-19(8-13)32-11-31-18/h4-5,8-10,12,22,27-28H,6-7,11H2,1-3H3,(H2,23,29)
InChIKeyPIPXEWAXGADXCH-UHFFFAOYSA-N
XLogP2.22
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593206
methyl (2S,3S)-2-[[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate
CID 172667595
1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
CID 71791069
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212553
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021935
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921506
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 4214533
5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-5-methyl-4H-imidazol-2-amine
CID 79505005
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide (CID 175265815) is 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide is COCCN1N=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-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is PIPXEWAXGADXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-12(2)14-9-15(17(28)10-16(14)27)22-25(6-7-30-3)24-21(20(23)29)26(22)13-4-5-18-19(8-13)32-11-31-18/h4-5,8-10,12,22,27-28H,6-7,11H2,1-3H3,(H2,23,29).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide?
4-(1,3-benzodioxol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 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-(2-methoxyethyl)-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 175265815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).