7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H25N5O3 — CID 135822951

IUPAC7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C(C)(C)C)cc3)nc2N1
InChIInChI=1S/C24H25N5O3/c1-13-19(21(25)30)20(15-7-10-17-18(11-15)32-12-31-17)29-23(26-13)27-22(28-29)14-5-8-16(9-6-14)24(2,3)4/h5-11,20H,12H2,1-4H3,(H2,25,30)(H,26,27,28)
InChIKeyYHYAMLKCVZJBNZ-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.75
Rot. Bonds3

About 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135822951) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135822951
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C(C)(C)C)cc3)nc2N1
InChIInChI=1S/C24H25N5O3/c1-13-19(21(25)30)20(15-7-10-17-18(11-15)32-12-31-17)29-23(26-13)27-22(28-29)14-5-8-16(9-6-14)24(2,3)4/h5-11,20H,12H2,1-4H3,(H2,25,30)(H,26,27,28)
InChIKeyYHYAMLKCVZJBNZ-UHFFFAOYSA-N
XLogP3.75
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135554058
7-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704172
(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935488
2-(4-tert-butylphenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135760939
7-(1,3-benzodioxol-5-yl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135692996
2-(4-tert-butylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135734377
2-(4-tert-butylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135840870
2-(4-tert-butylphenyl)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135745743
7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704161
(7S)-7-(4-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181536
7-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796095
7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759256

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135822951) is 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3ccc(C(C)(C)C)cc3)nc2N1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YHYAMLKCVZJBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-13-19(21(25)30)20(15-7-10-17-18(11-15)32-12-31-17)29-23(26-13)27-22(28-29)14-5-8-16(9-6-14)24(2,3)4/h5-11,20H,12H2,1-4H3,(H2,25,30)(H,26,27,28).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135822951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).