(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

C25H21BrN6OS — CID 136883077

About (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

(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 (PubChem CID 136883077) has the molecular formula C25H21BrN6OS and a molecular weight of 533.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 136883077
• Molecular Formula: C25H21BrN6OS
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.07
• IUPAC Name: (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
• SMILES: CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C25H21BrN6OS/c1-16-21(23(33)29-20-11-6-12-27-14-20)22(18-9-5-10-19(26)13-18)32-24(28-16)30-25(31-32)34-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31)/t22-/m0/s1
• InChIKey: DFUHECDJNHADFQ-QFIPXVFZSA-N
• XLogP: 5.66
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of (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?

The InChIKey is DFUHECDJNHADFQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21BrN6OS/c1-16-21(23(33)29-20-11-6-12-27-14-20)22(18-9-5-10-19(26)13-18)32-24(28-16)30-25(31-32)34-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31)/t22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 533.46 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 136883077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).