N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C22H25N7OS2 — CID 21013787

About N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21013787) has the molecular formula C22H25N7OS2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 21013787
• Molecular Formula: C22H25N7OS2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.16
• IUPAC Name: N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: C=CCn1c(CSc2ccc(C)cc2)nnc1SC(CC)C(=O)Nc1c(C#N)cnn1C
• InChI: InChI=1S/C22H25N7OS2/c1-5-11-29-19(14-31-17-9-7-15(3)8-10-17)26-27-22(29)32-18(6-2)21(30)25-20-16(12-23)13-24-28(20)4/h5,7-10,13,18H,1,6,11,14H2,2-4H3,(H,25,30)
• InChIKey: MBOAIWFXRBMALK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21013787) is N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is C=CCn1c(CSc2ccc(C)cc2)nnc1SC(CC)C(=O)Nc1c(C#N)cnn1C.

What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The InChIKey is MBOAIWFXRBMALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS2/c1-5-11-29-19(14-31-17-9-7-15(3)8-10-17)26-27-22(29)32-18(6-2)21(30)25-20-16(12-23)13-24-28(20)4/h5,7-10,13,18H,1,6,11,14H2,2-4H3,(H,25,30).

What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 467.62 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21013787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).