2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone

C21H21ClN4OS — CID 4751038

About 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone

2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone (PubChem CID 4751038) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
• PubChem CID: 4751038
• Molecular Formula: C21H21ClN4OS
• Molecular Weight: 412.95 g/mol
• Exact Mass: 412.11
• IUPAC Name: 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
• SMILES: C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)c2ccccc2)c1=S
• InChI: InChI=1S/C21H21ClN4OS/c1-3-12-25-20(13-23-18-11-7-10-17(22)15(18)2)24-26(21(25)28)14-19(27)16-8-5-4-6-9-16/h3-11,23H,1,12-14H2,2H3
• InChIKey: PJZFMMGTEBSBOG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.95
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone?

The IUPAC name of 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone (CID 4751038) is 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone.

What is the SMILES notation for 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone?

The canonical SMILES for 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone is C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)c2ccccc2)c1=S.

What is the InChIKey of 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone?

The InChIKey is PJZFMMGTEBSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-3-12-25-20(13-23-18-11-7-10-17(22)15(18)2)24-26(21(25)28)14-19(27)16-8-5-4-6-9-16/h3-11,23H,1,12-14H2,2H3.

What are the key properties of 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone?

2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone has a molecular weight of 412.95 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 4751038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).