7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H22N6O4 — CID 135594274

IUPAC7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1
InChIInChI=1S/C26H22N6O4/c1-16-22(25(33)28-19-8-4-3-5-9-19)23(18-7-6-10-21(15-18)36-2)31-26(27-16)29-24(30-31)17-11-13-20(14-12-17)32(34)35/h3-15,23H,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyMGNGYMGHNWGDBP-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.79
Rot. Bonds6

About 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135594274) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135594274
Molecular FormulaC26H22N6O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1
InChIInChI=1S/C26H22N6O4/c1-16-22(25(33)28-19-8-4-3-5-9-19)23(18-7-6-10-21(15-18)36-2)31-26(27-16)29-24(30-31)17-11-13-20(14-12-17)32(34)35/h3-15,23H,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyMGNGYMGHNWGDBP-UHFFFAOYSA-N
XLogP4.79
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-nitrophenyl)-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551339
N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739921
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
5-methyl-2-(3-nitrophenyl)-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600851
7-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849976
2-(3-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135592202
7-(3-methoxyphenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135856196
5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3576555
(7S)-5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912739
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
2-(4-methoxyphenyl)-5-methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584309

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135594274) is 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MGNGYMGHNWGDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-16-22(25(33)28-19-8-4-3-5-9-19)23(18-7-6-10-21(15-18)36-2)31-26(27-16)29-24(30-31)17-11-13-20(14-12-17)32(34)35/h3-15,23H,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135594274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).