(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide

C19H18Cl2N4OS2 — CID 40818960

About (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 40818960) has the molecular formula C19H18Cl2N4OS2 and a molecular weight of 453.42 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
• PubChem CID: 40818960
• Molecular Formula: C19H18Cl2N4OS2
• Molecular Weight: 453.42 g/mol
• Exact Mass: 452.03
• IUPAC Name: (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
• SMILES: C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C19H18Cl2N4OS2/c1-11(18(26)22-15-6-2-5-14(20)17(15)21)28-19-24-23-16(25(19)12-7-8-12)10-13-4-3-9-27-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,26)/t11-/m0/s1
• InChIKey: YQWCIIQQYHRBQD-NSHDSACASA-N
• XLogP: 5.69
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?

The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (CID 40818960) is (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?

The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?

The InChIKey is YQWCIIQQYHRBQD-NSHDSACASA-N. The full InChI is InChI=1S/C19H18Cl2N4OS2/c1-11(18(26)22-15-6-2-5-14(20)17(15)21)28-19-24-23-16(25(19)12-7-8-12)10-13-4-3-9-27-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,22,26)/t11-/m0/s1.

What are the key properties of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 453.42 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 40818960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).