3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C21H21N5O2S — CID 6878605

About 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6878605) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 6878605
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
• SMILES: CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C\C=C/c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H21N5O2S/c1-21(2,3)17-12-10-16(11-13-17)19-23-24-20(29)25(19)22-14-6-8-15-7-4-5-9-18(15)26(27)28/h4-14H,1-3H3,(H,24,29)/b8-6-,22-14-
• InChIKey: ISMFQQCIYMEFJL-TVGMNRDBSA-N
• XLogP: 5.36
• TPSA: 89.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6878605) is 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C\C=C/c2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?

The InChIKey is ISMFQQCIYMEFJL-TVGMNRDBSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-21(2,3)17-12-10-16(11-13-17)19-23-24-20(29)25(19)22-14-6-8-15-7-4-5-9-18(15)26(27)28/h4-14H,1-3H3,(H,24,29)/b8-6-,22-14-.

What are the key properties of 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?

3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 407.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).