(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

C25H20ClN7O3S — CID 136719782

About (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

(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 (PubChem CID 136719782) has the molecular formula C25H20ClN7O3S and a molecular weight of 534.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 136719782
• Molecular Formula: C25H20ClN7O3S
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.10
• IUPAC Name: (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
• SMILES: CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C25H20ClN7O3S/c1-15-21(23(34)29-18-6-4-12-27-13-18)22(16-8-10-19(11-9-16)33(35)36)32-24(28-15)30-25(31-32)37-14-17-5-2-3-7-20(17)26/h2-13,22H,14H2,1H3,(H,29,34)(H,28,30,31)/t22-/m0/s1
• InChIKey: VQZYMJOHQOOLAF-QFIPXVFZSA-N
• XLogP: 5.45
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3Cl)nc2N1.

What is the InChIKey of (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?

The InChIKey is VQZYMJOHQOOLAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClN7O3S/c1-15-21(23(34)29-18-6-4-12-27-13-18)22(16-8-10-19(11-9-16)33(35)36)32-24(28-15)30-25(31-32)37-14-17-5-2-3-7-20(17)26/h2-13,22H,14H2,1H3,(H,29,34)(H,28,30,31)/t22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 534.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 136719782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).