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

C22H22N6O4 — CID 135600822

IUPAC2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1
InChIInChI=1S/C22H22N6O4/c1-14-19(21(30)24-16-8-3-2-4-9-16)20(15-7-5-10-17(13-15)28(31)32)27-22(23-14)25-18(26-27)11-6-12-29/h2-5,7-10,13,20,29H,6,11-12H2,1H3,(H,24,30)(H,23,25,26)
InChIKeyGOMDUVIIOHFGRO-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.04
Rot. Bonds7

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

2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135600822) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135600822
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1
InChIInChI=1S/C22H22N6O4/c1-14-19(21(30)24-16-8-3-2-4-9-16)20(15-7-5-10-17(13-15)28(31)32)27-22(23-14)25-18(26-27)11-6-12-29/h2-5,7-10,13,20,29H,6,11-12H2,1H3,(H,24,30)(H,23,25,26)
InChIKeyGOMDUVIIOHFGRO-UHFFFAOYSA-N
XLogP3.04
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
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

7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575502
7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481
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
(7S)-2-(2-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181662
(7S)-N-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135726216
(7R)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188360
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709978
(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136918995
(7R)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755044
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-2-(3-nitrophenyl)-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600851

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135600822) is 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1.
What is the InChIKey of 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GOMDUVIIOHFGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-14-19(21(30)24-16-8-3-2-4-9-16)20(15-7-5-10-17(13-15)28(31)32)27-22(23-14)25-18(26-27)11-6-12-29/h2-5,7-10,13,20,29H,6,11-12H2,1H3,(H,24,30)(H,23,25,26).
What are the key properties of 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135600822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).