2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H18N6O3S — CID 5061411

IUPAC2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C20H18N6O3S/c1-12-16(18(21)27)17(14-7-9-15(10-8-14)26(28)29)25-19(22-12)23-20(24-25)30-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyAMKAFAVFUWAOLI-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.25
Rot. Bonds6

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

2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5061411) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID5061411
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C20H18N6O3S/c1-12-16(18(21)27)17(14-7-9-15(10-8-14)26(28)29)25-19(22-12)23-20(24-25)30-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyAMKAFAVFUWAOLI-UHFFFAOYSA-N
XLogP3.25
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5061411) is 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AMKAFAVFUWAOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-12-16(18(21)27)17(14-7-9-15(10-8-14)26(28)29)25-19(22-12)23-20(24-25)30-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,21,27)(H,22,23,24).
What are the key properties of 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5061411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).