5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

C21H24ClN5O4S2 — CID 158191133

About 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (PubChem CID 158191133) has the molecular formula C21H24ClN5O4S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• PubChem CID: 158191133
• Molecular Formula: C21H24ClN5O4S2
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.10
• IUPAC Name: 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• SMILES: C[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cccc(S(C)(=O)=O)c2)n1C1CC1
• InChI: InChI=1S/C21H24ClN5O4S2/c1-13(20-23-10-16(22)11-24-20)14(2)33(30,31)12-19-25-26-21(27(19)17-7-8-17)15-5-4-6-18(9-15)32(3,28)29/h4-6,9-11,13-14,17H,7-8,12H2,1-3H3/t13-,14-/m0/s1
• InChIKey: FZTNHFDMUHDONN-KBPBESRZSA-N
• XLogP: 3.23
• TPSA: 124.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (CID 158191133) is 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is C[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cccc(S(C)(=O)=O)c2)n1C1CC1.

What is the InChIKey of 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The InChIKey is FZTNHFDMUHDONN-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24ClN5O4S2/c1-13(20-23-10-16(22)11-24-20)14(2)33(30,31)12-19-25-26-21(27(19)17-7-8-17)15-5-4-6-18(9-15)32(3,28)29/h4-6,9-11,13-14,17H,7-8,12H2,1-3H3/t13-,14-/m0/s1.

What are the key properties of 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine has a molecular weight of 510.04 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 158191133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).