(7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H18FN5O2S — CID 1193842

About (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1193842) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 1193842
• Molecular Formula: C20H18FN5O2S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.12
• IUPAC Name: (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(N)=O)[C@H](c2cccc(O)c2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C20H18FN5O2S/c1-11-16(18(22)28)17(12-6-4-7-14(27)9-12)26-19(23-11)24-20(25-26)29-10-13-5-2-3-8-15(13)21/h2-9,17,27H,10H2,1H3,(H2,22,28)(H,23,24,25)/t17-/m0/s1
• InChIKey: VJNMEKXFLYBERG-KRWDZBQOSA-N
• XLogP: 3.19
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1193842) is (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@H](c2cccc(O)c2)n2nc(SCc3ccccc3F)nc2N1.

What is the InChIKey of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VJNMEKXFLYBERG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-11-16(18(22)28)17(12-6-4-7-14(27)9-12)26-19(23-11)24-20(25-26)29-10-13-5-2-3-8-15(13)21/h2-9,17,27H,10H2,1H3,(H2,22,28)(H,23,24,25)/t17-/m0/s1.

What are the key properties of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1193842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).