4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine

C19H21N5S2 — CID 78764327

About 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 78764327) has the molecular formula C19H21N5S2 and a molecular weight of 383.55 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 78764327
• Molecular Formula: C19H21N5S2
• Molecular Weight: 383.55 g/mol
• Exact Mass: 383.12
• IUPAC Name: 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
• SMILES: C=CCn1c(SCc2csc(Nc3ccccc3C)n2)nnc1C1CC1
• InChI: InChI=1S/C19H21N5S2/c1-3-10-24-17(14-8-9-14)22-23-19(24)26-12-15-11-25-18(20-15)21-16-7-5-4-6-13(16)2/h3-7,11,14H,1,8-10,12H2,2H3,(H,20,21)
• InChIKey: FWUGFBKZOPGVFD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine (CID 78764327) is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?

The canonical SMILES for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine is C=CCn1c(SCc2csc(Nc3ccccc3C)n2)nnc1C1CC1.

What is the InChIKey of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?

The InChIKey is FWUGFBKZOPGVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S2/c1-3-10-24-17(14-8-9-14)22-23-19(24)26-12-15-11-25-18(20-15)21-16-7-5-4-6-13(16)2/h3-7,11,14H,1,8-10,12H2,2H3,(H,20,21).

What are the key properties of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 383.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 78764327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).