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

C25H21N7O3S — CID 135579677

IUPAC5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2N1
InChIInChI=1S/C25H21N7O3S/c1-16-21(23(33)28-19-7-3-2-4-8-19)22(18-6-5-13-26-14-18)31-24(27-16)29-25(30-31)36-15-17-9-11-20(12-10-17)32(34)35/h2-14,22H,15H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyCHRUOEKOBPRRIL-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.80
Rot. Bonds7

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

5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135579677) has the molecular formula C25H21N7O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135579677
Molecular FormulaC25H21N7O3S
Molecular Weight499.56 g/mol
Exact Mass499.14
IUPAC Name5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2N1
InChIInChI=1S/C25H21N7O3S/c1-16-21(23(33)28-19-7-3-2-4-8-19)22(18-6-5-13-26-14-18)31-24(27-16)29-25(30-31)36-15-17-9-11-20(12-10-17)32(34)35/h2-14,22H,15H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyCHRUOEKOBPRRIL-UHFFFAOYSA-N
XLogP4.80
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(7S)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136719782
(7R)-2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883080
2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2948168
(7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883077
N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594140
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N,7-dipyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4144735
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2154047
2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657
(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761675
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135579677) is 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccnc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2N1.
What is the InChIKey of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CHRUOEKOBPRRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O3S/c1-16-21(23(33)28-19-7-3-2-4-8-19)22(18-6-5-13-26-14-18)31-24(27-16)29-25(30-31)36-15-17-9-11-20(12-10-17)32(34)35/h2-14,22H,15H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-N-phenyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135579677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).